N-(butan-2-yl)-2-(ethylamino)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 756612
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c1(C(=O)N(Cc2ccncc2)C(CC)C)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N(C(CC)C)Cc1ccncc1)C
• InChI: InChI=1S/C17H24N4OS/c1-5-12(3)21(11-14-7-9-18-10-8-14)16(22)15-13(4)20-17(23-15)19-6-2/h7-10,12H,5-6,11H2,1-4H3,(H,19,20)
• InChIKey: WGBZYMKPOFNMHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-(ethylamino)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-4-methyl-N-(pyridin-4-ylmethyl)-N-(sec-butyl)-1,3-thiazole-5-carboxamide
• 别名: N-(sec-butyl)-2-(ethylamino)-4-methyl-N-(pyridin-4-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.335243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4006057
• LogD (pH = 7.4): 2.508761
• Log P: 2.5103827
• 摩尔折射率: 95.0766 cm^3
• 极化性: 35.435913 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -2.88
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7