2-amino-4-ethyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 858511
• 分子式: C13H17N5OS
• 平均质量: 291.37198
• 单一同位素质量: 291.11538119
• SMILES: c1(C(=O)Nc2n3c(nc2)CCCC3)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)Nc1cnc2n1CCCC2)N
• InChI: InChI=1S/C13H17N5OS/c1-2-8-11(20-13(14)16-8)12(19)17-10-7-15-9-5-3-4-6-18(9)10/h7H,2-6H2,1H3,(H2,14,16)(H,17,19)
• InChIKey: FKUFAZMCULKCTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-ethyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-ethyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-ethyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.340563
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8729877
• LogD (pH = 7.4): 1.504824
• Log P: 1.5327263
• 摩尔折射率: 79.0179 cm^3
• 极化性: 28.82995 Å^3
• 极化表面积: 85.83 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: 2
• Log P: 0.96
• LOG S: -2.15
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 3