2-methyl-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 528084
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(nc(sc1)C)C(=O)NCC(N1CCCC1)c1cnccc1
• Canonical SMILES: Cc1scc(n1)C(=O)NCC(c1cccnc1)N1CCCC1
• InChI: InChI=1S/C16H20N4OS/c1-12-19-14(11-22-12)16(21)18-10-15(20-7-2-3-8-20)13-5-4-6-17-9-13/h4-6,9,11,15H,2-3,7-8,10H2,1H3,(H,18,21)
• InChIKey: JULWVEQQPIPGIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-(2-pyridin-3-yl-2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.621909
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.813208
• LogD (pH = 7.4): 0.8357508
• Log P: 1.2062798
• 摩尔折射率: 86.9962 cm^3
• 极化性: 33.260983 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -1.82
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5