4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-2-(pyridin-3-yl)quinoline

• ChemBase编号: 691948
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: c1(C(=O)N2Cc3n(cnc3)CCC2)cc(nc2c1cccc2)c1cnccc1
• Canonical SMILES: O=C(c1cc(nc2c1cccc2)c1cccnc1)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C22H19N5O/c28-22(26-9-4-10-27-15-24-13-17(27)14-26)19-11-21(16-5-3-8-23-12-16)25-20-7-2-1-6-18(19)20/h1-3,5-8,11-13,15H,4,9-10,14H2
• InChIKey: UAZKDFBEGNGUGN-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-(pyridin-3-yl)quinoline
• IUPAC传统名: 4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-2-(pyridin-3-yl)quinoline
• 别名: 8-{[2-(3-pyridinyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3839997
• LogD (pH = 7.4): 1.8496401
• Log P: 1.8824112
• 摩尔折射率: 106.6964 cm^3
• 极化性: 42.920227 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 0.6
• LOG S: -2.41
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2