3-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3H,4H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 358059
• Molecular Formular: C15H10ClN5O
• Molecular Mass: 311.7258
• Monoisotopic Mass: 311.05738765
• SMILES: n1(c(=O)c2c(nc1)cncc2)Cc1nc2c([nH]1)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)[nH]c(n2)Cn1cnc2c(c1=O)ccnc2
• InChI: InChI=1S/C15H10ClN5O/c16-9-1-2-11-12(5-9)20-14(19-11)7-21-8-18-13-6-17-4-3-10(13)15(21)22/h1-6,8H,7H2,(H,19,20)
• InChIKey: HLCUYASVHOIZDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-chloro-1H-1,3-benzodiazol-2-yl)methyl]-3H,4H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 3-[(5-chloro-3H-1,3-benzodiazol-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 3-[(6-chloro-1H-benzimidazol-2-yl)methyl]pyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.096584
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86164504
• LogD (pH = 7.4): 1.4030888
• Log P: 1.4186878
• Molar Refractivity: 83.2941 cm^3
• Polarizability: 31.712309 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: 1.42
• LOG S: -2.69
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 2