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

• ChemBase编号: 845857
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)C)N1Cc2n(cnc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C19H20N4O/c1-13-4-5-18-16(8-13)17(9-14(2)21-18)19(24)22-6-3-7-23-12-20-10-15(23)11-22/h4-5,8-10,12H,3,6-7,11H2,1-2H3
• InChIKey: BSXNTVOLKRUUOU-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-dimethylquinoline
• IUPAC传统名: 4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-2,6-dimethylquinoline
• 别名: 8-[(2,6-dimethyl-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): 1.2316943
• LogD (pH = 7.4): 1.6792684
• Log P: 1.7117995
• 摩尔折射率: 93.7218 cm^3
• 极化性: 36.355194 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: 1.0
• LOG S: -2.39
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 1