{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[3-(4-methyl-1,3-thiazol-5-yl)propyl]amine

• ChemBase编号: 425278
• 分子式: C23H31N5OS
• 平均质量: 425.59014
• 单一同位素质量: 425.22493164
• SMILES: c1(nc2n(c1CNCCCc1c(ncs1)C)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCCCc1scnc1C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H31N5OS/c1-17-9-13-28-19(15-24-10-7-8-20-18(2)25-16-30-20)22(26-21(28)14-17)23(29)27-11-5-3-4-6-12-27/h9,13-14,16,24H,3-8,10-12,15H2,1-2H3
• InChIKey: NGNYDUDTQWGXOD-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}[3-(4-methyl-1,3-thiazol-5-yl)propyl]amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[3-(4-methyl-1,3-thiazol-5-yl)propyl]amine
• 别名: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.14411657
• LogD (pH = 7.4): 1.7095605
• Log P: 3.1104038
• 摩尔折射率: 123.0525 cm^3
• 极化性: 46.150204 Å^3
• 极化表面积: 62.53 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: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -5.36
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7