7-(4-fluorophenyl)-2-{2-[(pyridin-3-yl)amino]ethyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 603595
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c12c([nH]c(n1)CCNc1cnccc1)CC(CNC2=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)CCNc1cccnc1
• InChI: InChI=1S/C20H20FN5O/c21-15-5-3-13(4-6-15)14-10-17-19(20(27)24-11-14)26-18(25-17)7-9-23-16-2-1-8-22-12-16/h1-6,8,12,14,23H,7,9-11H2,(H,24,27)(H,25,26)
• InChIKey: AWOZLJQEBDOIMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.365083
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1640831
• LogD (pH = 7.4): 1.4879327
• Log P: 1.49473
• 摩尔折射率: 102.0169 cm^3
• 极化性: 37.417244 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.84
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5