2-{imidazo[1,2-a]pyridin-3-yl}-7-phenyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 539864
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: c12nc(c3n4c(nc3)cccc4)[nH]c1CC(CNC2=O)c1ccccc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1cnc2n1cccc2)c1ccccc1
• InChI: InChI=1S/C20H17N5O/c26-20-18-15(10-14(11-22-20)13-6-2-1-3-7-13)23-19(24-18)16-12-21-17-8-4-5-9-25(16)17/h1-9,12,14H,10-11H2,(H,22,26)(H,23,24)
• InChIKey: QVGXUGJZJLFFDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{imidazo[1,2-a]pyridin-3-yl}-7-phenyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-{imidazo[1,2-a]pyridin-3-yl}-7-phenyl-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-imidazo[1,2-a]pyridin-3-yl-7-phenyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.880774
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5530239
• LogD (pH = 7.4): 1.7768053
• Log P: 1.7933451
• 摩尔折射率: 109.9821 cm^3
• 极化性: 37.51493 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 2.79
• LOG S: -4.09
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 2