4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-2,6,8-trimethylquinoline

• ChemBase编号: 574726
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(C(=O)N2Cc3n(cnc3)CCC2)c2c(nc(c1)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C20H22N4O/c1-13-7-14(2)19-17(8-13)18(9-15(3)22-19)20(25)23-5-4-6-24-12-21-10-16(24)11-23/h7-10,12H,4-6,11H2,1-3H3
• InChIKey: DGGQSBMXOVXOFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-2,6,8-trimethylquinoline
• IUPAC传统名: 4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-2,6,8-trimethylquinoline
• 别名: 8-[(2,6,8-trimethyl-4-quinolinyl)carbonyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7451633
• LogD (pH = 7.4): 2.1926904
• Log P: 2.225221
• 摩尔折射率: 98.763 cm^3
• 极化性: 38.12115 Å^3

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -2.88