N-[(dimethyl-1,3-thiazol-5-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 377532
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1sc(nc1C)C
• Canonical SMILES: Cc1sc(c(n1)C)CNC(=O)c1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C15H16N4OS/c1-9-4-5-14-18-12(8-19(14)7-9)15(20)16-6-13-10(2)17-11(3)21-13/h4-5,7-8H,6H2,1-3H3,(H,16,20)
• InChIKey: FNOGUYOZWBOVPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-5-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-5-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.490228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4926052
• LogD (pH = 7.4): 1.503142
• Log P: 1.5032777
• 摩尔折射率: 83.218 cm^3
• 极化性: 30.645271 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: 2.29
• LOG S: -3.35
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3