2,5-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 320855
• 分子式: C12H19N3OS
• 平均质量: 253.36376
• 单一同位素质量: 253.12488324
• SMILES: c1(nc(sc1C)C)C(=O)NCCN1CCCC1
• Canonical SMILES: O=C(c1nc(sc1C)C)NCCN1CCCC1
• InChI: InChI=1S/C12H19N3OS/c1-9-11(14-10(2)17-9)12(16)13-5-8-15-6-3-4-7-15/h3-8H2,1-2H3,(H,13,16)
• InChIKey: JOPZRHJVKGTQNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2,5-dimethyl-N-[2-(pyrrolidin-1-yl)ethyl]-1,3-thiazole-4-carboxamide
• 别名: 2,5-dimethyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.148884
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2653521
• LogD (pH = 7.4): 0.5061506
• Log P: 1.2855728
• 摩尔折射率: 69.9266 cm^3
• 极化性: 26.342932 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 0.51
• LOG S: -1.48
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4