N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 363536
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCc1nc(sc1)N(C)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C15H17N5OS/c1-10-4-5-13-18-12(8-20(13)7-10)14(21)16-6-11-9-22-15(17-11)19(2)3/h4-5,7-9H,6H2,1-3H3,(H,16,21)
• InChIKey: XTOFQINZVJGKSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.453904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9806982
• LogD (pH = 7.4): 1.9900485
• Log P: 1.9901692
• 摩尔折射率: 87.7814 cm^3
• 极化性: 31.951593 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.58
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4