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

• ChemBase编号: 638494
• 分子式: C17H24N4OS2
• 平均质量: 364.52866
• 单一同位素质量: 364.13915341
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1sc(nc1)CN1CCCC1)C)C
• Canonical SMILES: CC(c1nc(sc1C)C)N(C(=O)c1cnc(s1)CN1CCCC1)C
• InChI: InChI=1S/C17H24N4OS2/c1-11(16-12(2)23-13(3)19-16)20(4)17(22)14-9-18-15(24-14)10-21-7-5-6-8-21/h9,11H,5-8,10H2,1-4H3
• InChIKey: UKAFIYUTPKULGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.230243
• LogD (pH = 7.4): 2.2322748
• Log P: 2.2852588
• 摩尔折射率: 98.6227 cm^3
• 极化性: 37.414673 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 1.47
• LOG S: -3.11
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5