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

• ChemBase编号: 734606
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)c(C)ccc2)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C16H17N5O/c1-12-4-2-5-19-10-14(18-15(12)19)16(22)20-6-3-7-21-11-17-8-13(21)9-20/h2,4-5,8,10-11H,3,6-7,9H2,1H3
• InChIKey: OCPJUZRKHXLZAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-8-methylimidazo[1,2-a]pyridine
• IUPAC传统名: 2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepine-8-carbonyl}-8-methylimidazo[1,2-a]pyridine
• 别名: 8-[(8-methylimidazo[1,2-a]pyridin-2-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): 0.11183378
• LogD (pH = 7.4): 0.56235975
• Log P: 0.5949286
• 摩尔折射率: 84.7154 cm^3
• 极化性: 30.944908 Å^3
• 极化表面积: 55.43 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: -0.01
• LOG S: -2.66
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 1