2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-3,4-dihydroquinazolin-4-one

• ChemBase编号: 587687
• 分子式: C15H13N5O2
• 平均质量: 295.29602
• 单一同位素质量: 295.10692468
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H13N5O2/c21-14-9-3-1-2-4-10(9)18-13(19-14)15(22)20-6-5-11-12(7-20)17-8-16-11/h1-4,8H,5-7H2,(H,16,17)(H,18,19,21)
• InChIKey: INOLTKPMJDKBHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 2-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-3H-quinazolin-4-one
• 别名: 2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)quinazolin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 7.764199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.74120426
• LogD (pH = 7.4): -0.3618711
• Log P: -0.31002346
• 摩尔折射率: 81.1431 cm^3
• 极化性: 29.280209 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.14
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 1