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3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
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ChemBase ID:
64661
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Molecular Formular:
C7H9N3O
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Molecular Mass:
151.16586
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Monoisotopic Mass:
151.07456192
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SMILES and InChIs
SMILES:
[nH]1c(=O)c2c(nc1)CCNC2
Canonical SMILES:
O=c1[nH]cnc2c1CNCC2
InChI:
InChI=1S/C7H9N3O/c11-7-5-3-8-2-1-6(5)9-4-10-7/h4,8H,1-3H2,(H,9,10,11)
InChIKey:
XYYZKOFIMYHHAG-UHFFFAOYSA-N
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Cite this record
CBID:64661 http://www.chembase.cn/molecule-64661.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
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IUPAC Traditional name
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3H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-one
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Synonyms
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5,6,7,8-Tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
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CAS Number
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MDL Number
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MFCD09750160
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MFCD08273930
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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11.64217
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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-4.108869
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LogD (pH = 7.4)
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-2.4114313
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Log P
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-1.6224327
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Molar Refractivity
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41.39 cm3
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Polarizability
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15.405391 Å3
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Polar Surface Area
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53.49 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent