N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-methyl-2-(methylamino)-1,3-thiazole-5-carboxamide

• ChemBase编号: 638249
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(c(nc(s1)NC)C)C(=O)NCc1cc2c(c([nH]c2cc1)CC)C
• Canonical SMILES: CNc1sc(c(n1)C)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)CC
• InChI: InChI=1S/C18H22N4OS/c1-5-14-10(2)13-8-12(6-7-15(13)22-14)9-20-17(23)16-11(3)21-18(19-4)24-16/h6-8,22H,5,9H2,1-4H3,(H,19,21)(H,20,23)
• InChIKey: INEYUCUQPCIQAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-methyl-2-(methylamino)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-methyl-2-(methylamino)-1,3-thiazole-5-carboxamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-methyl-2-(methylamino)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.33886
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1857352
• LogD (pH = 7.4): 3.1859303
• Log P: 3.1859329
• 摩尔折射率: 99.6982 cm^3
• 极化性: 37.6808 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.14
• LOG S: -4.37
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5