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1-[4-({[3-(difluoromethoxy)phenyl]methyl}amino)-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
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ChemBase ID:
340479
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Molecular Formular:
C19H23F2N5O2
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Molecular Mass:
391.4150264
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Monoisotopic Mass:
391.18198144
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SMILES and InChIs
SMILES:
n1c(nc2c(c1NCc1cc(OC(F)F)ccc1)CCN(C2)C(=O)C)N(C)C
Canonical SMILES:
FC(Oc1cccc(c1)CNc1nc(nc2c1CCN(C2)C(=O)C)N(C)C)F
InChI:
InChI=1S/C19H23F2N5O2/c1-12(27)26-8-7-15-16(11-26)23-19(25(2)3)24-17(15)22-10-13-5-4-6-14(9-13)28-18(20)21/h4-6,9,18H,7-8,10-11H2,1-3H3,(H,22,23,24)
InChIKey:
YIYJGUOBSMNZIN-UHFFFAOYSA-N
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Cite this record
CBID:340479 http://www.chembase.cn/molecule-340479.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[4-({[3-(difluoromethoxy)phenyl]methyl}amino)-2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
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IUPAC Traditional name
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1-[4-({[3-(difluoromethoxy)phenyl]methyl}amino)-2-(dimethylamino)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
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Synonyms
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7-acetyl-N~4~-[3-(difluoromethoxy)benzyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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18.604
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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2.1233628
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LogD (pH = 7.4)
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2.6722558
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Log P
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2.6870127
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Molar Refractivity
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104.2902 cm3
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Polarizability
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37.645622 Å3
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Polar Surface Area
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70.59 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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2.97
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LOG S
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-4.59
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Polar Surface Area
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70.59 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent