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

• ChemBase编号: 647518
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)N1Cc2n(cnc2)CCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C20H22N4O/c1-3-15-5-6-19-17(10-15)18(9-14(2)22-19)20(25)23-7-4-8-24-13-21-11-16(24)12-23/h5-6,9-11,13H,3-4,7-8,12H2,1-2H3
• InChIKey: GAPUKTOVZAAHCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6764076
• LogD (pH = 7.4): 2.123839
• Log P: 2.1563683
• 摩尔折射率: 98.3228 cm^3
• 极化性: 38.199024 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.94
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 2