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6-benzyl-1H,2H,3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-2,4-dione
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ChemBase ID:
64716
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Molecular Formular:
C14H15N3O2
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Molecular Mass:
257.2878
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Monoisotopic Mass:
257.11642674
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SMILES and InChIs
SMILES:
c12c(=O)[nH]c(=O)[nH]c1CCN(C2)Cc1ccccc1
Canonical SMILES:
O=c1[nH]c(=O)[nH]c2c1CN(CC2)Cc1ccccc1
InChI:
InChI=1S/C14H15N3O2/c18-13-11-9-17(8-10-4-2-1-3-5-10)7-6-12(11)15-14(19)16-13/h1-5H,6-9H2,(H2,15,16,18,19)
InChIKey:
CTFWHSOMLHCMRJ-UHFFFAOYSA-N
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Cite this record
CBID:64716 http://www.chembase.cn/molecule-64716.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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6-benzyl-1H,2H,3H,4H,5H,6H,7H,8H-pyrido[4,3-d]pyrimidine-2,4-dione
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IUPAC Traditional name
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6-benzyl-1H,3H,5H,7H,8H-pyrido[4,3-d]pyrimidine-2,4-dione
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Synonyms
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6-Benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-2,4(1H,3H)-dione
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CAS Number
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MDL Number
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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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9.940676
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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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-1.829557
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LogD (pH = 7.4)
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-0.1065959
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Log P
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0.42640755
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Molar Refractivity
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72.4074 cm3
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Polarizability
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27.307014 Å3
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Polar Surface Area
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61.44 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent