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

• ChemBase编号: 530446
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c12nc(c3nc4n(c3)cccc4)[nH]c1CC(c1c(OC)cccc1)CNC2=O
• Canonical SMILES: COc1ccccc1C1CNC(=O)c2c(C1)[nH]c(n2)c1nc2n(c1)cccc2
• InChI: InChI=1S/C21H19N5O2/c1-28-17-7-3-2-6-14(17)13-10-15-19(21(27)22-11-13)25-20(24-15)16-12-26-9-5-4-8-18(26)23-16/h2-9,12-13H,10-11H2,1H3,(H,22,27)(H,24,25)
• InChIKey: JQDRODFUZYWSSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.163959
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.019624
• LogD (pH = 7.4): 2.0406096
• Log P: 2.101523
• 摩尔折射率: 116.1958 cm^3
• 极化性: 40.046707 Å^3
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -5.41
• 极化表面积: 84.31 Å^2
• 可自由旋转的化学键: 3