2-(methylamino)-N-({6-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 780140
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: c1(nc(sc1)NC)C(=O)NCc1nc2n(c1)cc(cc2)C
• Canonical SMILES: CNc1scc(n1)C(=O)NCc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C14H15N5OS/c1-9-3-4-12-17-10(7-19(12)6-9)5-16-13(20)11-8-21-14(15-2)18-11/h3-4,6-8H,5H2,1-2H3,(H,15,18)(H,16,20)
• InChIKey: HKCVCAICIZJKGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.524791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6169115
• LogD (pH = 7.4): 1.3276509
• Log P: 1.3549035
• 摩尔折射率: 83.5466 cm^3
• 极化性: 30.123873 Å^3
• 极化表面积: 71.32 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: 2
• Log P: 0.9
• LOG S: -2.17
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 4