N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 639167
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H24N4OS/c1-13-14(2)23-17-6-5-15(9-16(13)17)10-22-20(25)18-11-21-19(26-18)12-24-7-3-4-8-24/h5-6,9,11,23H,3-4,7-8,10,12H2,1-2H3,(H,22,25)
• InChIKey: RUZRQCSUWCEHDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.424014
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7374367
• LogD (pH = 7.4): 2.7416387
• Log P: 2.795373
• 摩尔折射率: 106.3263 cm^3
• 极化性: 41.11804 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.75
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5