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

• ChemBase编号: 510033
• 分子式: C22H29N5OS
• 平均质量: 411.56356
• 单一同位素质量: 411.20928157
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN(Cc1nc(sc1)C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1)Cc1csc(n1)C
• InChI: InChI=1S/C22H29N5OS/c1-16-8-11-27-19(14-25(3)13-18-15-29-17(2)23-18)21(24-20(27)12-16)22(28)26-9-6-4-5-7-10-26/h8,11-12,15H,4-7,9-10,13-14H2,1-3H3
• InChIKey: OHPXUFQEDVFATQ-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}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• 别名: 1-[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1754706
• LogD (pH = 7.4): 2.6882684
• Log P: 2.7009487
• 摩尔折射率: 118.3801 cm^3
• 极化性: 44.39048 Å^3
• 极化表面积: 53.74 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: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.66
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 5