3-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-3H,4H-pyrido[4,3-d]pyrimidin-4-one

• ChemBase ID: 443766
• Molecular Formular: C16H13N5O
• Molecular Mass: 291.30732
• Monoisotopic Mass: 291.11201006
• SMILES: n1(c(=O)c2c(nc1)ccnc2)C(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: CC(n1cnc2c(c1=O)cncc2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H13N5O/c1-10(15-19-13-4-2-3-5-14(13)20-15)21-9-18-12-6-7-17-8-11(12)16(21)22/h2-10H,1H3,(H,19,20)
• InChIKey: XXZMEIYHECQSPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-3H,4H-pyrido[4,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-[1-(1H-1,3-benzodiazol-2-yl)ethyl]pyrido[4,3-d]pyrimidin-4-one
• Synonyms: 3-[1-(1H-benzimidazol-2-yl)ethyl]pyrido[4,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.386613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.83478373
• LogD (pH = 7.4): 1.3683138
• Log P: 1.3834075
• Molar Refractivity: 82.9832 cm^3
• Polarizability: 31.672077 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -2.13
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 2