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

• ChemBase编号: 417818
• 分子式: C21H27N5OS
• 平均质量: 397.53698
• 单一同位素质量: 397.19363151
• SMILES: c1(nc2n(c1CNCCc1ncsc1)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCCc1cscn1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H27N5OS/c1-16-7-11-26-18(13-22-8-6-17-14-28-15-23-17)20(24-19(26)12-16)21(27)25-9-4-2-3-5-10-25/h7,11-12,14-15,22H,2-6,8-10,13H2,1H3
• InChIKey: BYUKKBIJKNEFGF-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-(1,3-thiazol-4-yl)ethyl]amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[2-(1,3-thiazol-4-yl)ethyl]amine
• 别名: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-2-(1,3-thiazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31307858
• LogD (pH = 7.4): 1.3841652
• Log P: 2.4318488
• 摩尔折射率: 113.3441 cm^3
• 极化性: 42.55171 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.08
• LOG S: -4.58
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6