N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 640180
• 分子式: C17H20N4OS
• 平均质量: 328.4319
• 单一同位素质量: 328.13578228
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)c1nc(sc1)CCC)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N(Cc1c(C)nc2n1cccc2)C
• InChI: InChI=1S/C17H20N4OS/c1-4-7-16-19-13(11-23-16)17(22)20(3)10-14-12(2)18-15-8-5-6-9-21(14)15/h5-6,8-9,11H,4,7,10H2,1-3H3
• InChIKey: RPQXKDQQELWPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4760807
• LogD (pH = 7.4): 2.1242201
• Log P: 2.1461985
• 摩尔折射率: 92.3948 cm^3
• 极化性: 34.40426 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.09
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5