2-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 762382
• 分子式: C14H14N4OS
• 平均质量: 286.35216
• 单一同位素质量: 286.08883209
• SMILES: c12n(c(cn1)CNC(=O)c1nc(sc1)C)cccc2C
• Canonical SMILES: Cc1scc(n1)C(=O)NCc1cnc2n1cccc2C
• InChI: InChI=1S/C14H14N4OS/c1-9-4-3-5-18-11(6-15-13(9)18)7-16-14(19)12-8-20-10(2)17-12/h3-6,8H,7H2,1-2H3,(H,16,19)
• InChIKey: BAGQIRKGTUMGQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.641333
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39679536
• LogD (pH = 7.4): 1.1153976
• Log P: 1.1594692
• 摩尔折射率: 78.7199 cm^3
• 极化性: 28.89698 Å^3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.29
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3