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

• ChemBase编号: 851297
• 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)c(c(cc2)C)C)N1Cc2n(cnc2)CCC1
• Canonical SMILES: Cc1cc(C(=O)N2CCCn3c(C2)cnc3)c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C20H22N4O/c1-13-5-6-17-18(9-14(2)22-19(17)15(13)3)20(25)23-7-4-8-24-12-21-10-16(24)11-23/h5-6,9-10,12H,4,7-8,11H2,1-3H3
• InChIKey: HEKLTCNYESVOEZ-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}-2,7,8-trimethylquinoline
• IUPAC传统名: 4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-2,7,8-trimethylquinoline
• 别名: 8-[(2,7,8-trimethylquinolin-4-yl)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): 1.7411036
• LogD (pH = 7.4): 2.1926384
• Log P: 2.225221
• 摩尔折射率: 98.763 cm^3
• 极化性: 38.12095 Å^3
• 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

Provided by Chembridge

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