7-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,3-diazepane-2,4-dione

• ChemBase编号: 685130
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C1NC(=O)NC(=O)CC1)C2
• Canonical SMILES: O=C1NC(=O)CCC(N1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C18H19N5O3/c24-15-7-6-13(21-18(26)22-15)17(25)23-9-8-12-14(10-23)20-16(19-12)11-4-2-1-3-5-11/h1-5,13H,6-10H2,(H,19,20)(H2,21,22,24,26)
• InChIKey: SQKPJNQLPKIRQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,3-diazepane-2,4-dione
• IUPAC传统名: 7-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,3-diazepane-2,4-dione
• 别名: 7-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]-1,3-diazepane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.302469
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.38647503
• LogD (pH = 7.4): -0.15482265
• Log P: -0.15076402
• 摩尔折射率: 103.3903 cm^3
• 极化性: 36.1774 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.53
• LOG S: -2.23
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 2