2-chloro-9-methyl-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 632036
• Molecular Formular: C17H13ClN4O
• Molecular Mass: 324.76432
• Monoisotopic Mass: 324.07778874
• SMILES: c1(c2nc3c(n2C)cccc3)c(=O)n2c(nc1Cl)c(ccc2)C
• Canonical SMILES: Cn1c2ccccc2nc1c1c(Cl)nc2n(c1=O)cccc2C
• InChI: InChI=1S/C17H13ClN4O/c1-10-6-5-9-22-15(10)20-14(18)13(17(22)23)16-19-11-7-3-4-8-12(11)21(16)2/h3-9H,1-2H3
• InChIKey: WFPPFPQQVZLLOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-9-methyl-3-(1-methyl-1H-1,3-benzodiazol-2-yl)-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2-chloro-9-methyl-3-(1-methyl-1,3-benzodiazol-2-yl)pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 2-chloro-9-methyl-3-(1-methyl-1H-benzimidazol-2-yl)-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1583865
• LogD (pH = 7.4): 3.1584935
• Log P: 3.158495
• Molar Refractivity: 99.8729 cm^3
• Polarizability: 34.645363 Å^3
• Polar Surface Area: 50.49 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.47
• LOG S: -3.68
• Polar Surface Area: 52.19 Å^2
• Rotatable Bonds: 1