2-amino-4-ethyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 701046
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCc1nc2n(c1)c(ccc2)C
• Canonical SMILES: CCc1nc(sc1C(=O)NCc1cn2c(n1)cccc2C)N
• InChI: InChI=1S/C15H17N5OS/c1-3-11-13(22-15(16)19-11)14(21)17-7-10-8-20-9(2)5-4-6-12(20)18-10/h4-6,8H,3,7H2,1-2H3,(H2,16,19)(H,17,21)
• InChIKey: ALVNFMFFXBDKMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-ethyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-ethyl-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-ethyl-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.190842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.74888015
• LogD (pH = 7.4): 1.3021363
• Log P: 1.3178344
• 摩尔折射率: 87.5362 cm^3
• 极化性: 31.880934 Å^3
• 极化表面积: 85.31 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: 1.69
• LOG S: -2.94
• 极化表面积: 85.31 Å^2
• 可自由旋转的化学键: 4