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1-(2-{[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
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ChemBase ID:
863111
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Molecular Formular:
C17H25N7O
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Molecular Mass:
343.4267
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Monoisotopic Mass:
343.21205846
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SMILES and InChIs
SMILES:
n1c(nc2c(c1NCCn1c(=O)nc(cc1C)C)CCNC2)N(C)C
Canonical SMILES:
Cc1cc(C)n(c(=O)n1)CCNc1nc(nc2c1CCNC2)N(C)C
InChI:
InChI=1S/C17H25N7O/c1-11-9-12(2)24(17(25)20-11)8-7-19-15-13-5-6-18-10-14(13)21-16(22-15)23(3)4/h9,18H,5-8,10H2,1-4H3,(H,19,21,22)
InChIKey:
MDGZQWCWNDJFHD-UHFFFAOYSA-N
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Cite this record
CBID:863111 http://www.chembase.cn/molecule-863111.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(2-{[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
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IUPAC Traditional name
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1-(2-{[2-(dimethylamino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)-4,6-dimethylpyrimidin-2-one
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Synonyms
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1-(2-{[2-(dimethylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino}ethyl)-4,6-dimethylpyrimidin-2(1H)-one
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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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19.788754
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H Acceptors
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7
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H Donor
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2
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LogD (pH = 5.5)
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-1.8848107
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LogD (pH = 7.4)
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-0.15989144
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Log P
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0.44740272
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Molar Refractivity
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101.9417 cm3
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Polarizability
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36.45185 Å3
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Polar Surface Area
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85.75 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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0.5
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LOG S
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-2.13
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Polar Surface Area
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87.97 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