{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amine

• ChemBase编号: 480907
• 分子式: C20H27N7OS
• 平均质量: 413.53968
• 单一同位素质量: 413.19977952
• SMILES: c1(nc2n(c1CNCCSc1ncn[nH]1)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCCSc1ncn[nH]1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C20H27N7OS/c1-15-6-10-27-16(13-21-7-11-29-20-22-14-23-25-20)18(24-17(27)12-15)19(28)26-8-4-2-3-5-9-26/h6,10,12,14,21H,2-5,7-9,11,13H2,1H3,(H,22,23,25)
• InChIKey: WEMKEVMFEXTQDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amine
• 别名: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-5-ylthio)ethanamine

理论计算性质

JChem

• Acid pKa: 7.189791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3420476
• LogD (pH = 7.4): 1.038387
• Log P: 1.1087837
• 摩尔折射率: 118.7318 cm^3
• 极化性: 43.864002 Å^3
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.25
• LOG S: -4.45
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 7