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2-(dimethylamino)-7-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
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ChemBase ID:
322869
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Molecular Formular:
C15H19N5O4
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Molecular Mass:
333.34246
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Monoisotopic Mass:
333.14370411
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SMILES and InChIs
SMILES:
c1([nH]c(=O)c2c(n1)CN(C(=O)CCc1cc(no1)O)CC2)N(C)C
Canonical SMILES:
O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)CCc1onc(c1)O
InChI:
InChI=1S/C15H19N5O4/c1-19(2)15-16-11-8-20(6-5-10(11)14(23)17-15)13(22)4-3-9-7-12(21)18-24-9/h7H,3-6,8H2,1-2H3,(H,18,21)(H,16,17,23)
InChIKey:
BFTWUQFXWAFJJI-UHFFFAOYSA-N
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Cite this record
CBID:322869 http://www.chembase.cn/molecule-322869.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(dimethylamino)-7-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
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IUPAC Traditional name
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2-(dimethylamino)-7-[3-(3-hydroxy-1,2-oxazol-5-yl)propanoyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
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Synonyms
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2-(dimethylamino)-7-[3-(3-hydroxy-5-isoxazolyl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-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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5.9890237
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-0.6798942
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LogD (pH = 7.4)
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-1.8672148
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Log P
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-0.6558439
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Molar Refractivity
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87.2949 cm3
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Polarizability
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31.74912 Å3
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Polar Surface Area
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111.27 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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2
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Log P
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-0.2
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LOG S
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-2.77
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Polar Surface Area
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115.56 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent