N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 480870
• 分子式: C16H16N4OS2
• 平均质量: 344.45444
• 单一同位素质量: 344.07655315
• SMILES: C(=O)(c1cnc(nc1)c1sccc1)N(CCc1c(ncs1)C)C
• Canonical SMILES: O=C(c1cnc(nc1)c1cccs1)N(CCc1scnc1C)C
• InChI: InChI=1S/C16H16N4OS2/c1-11-13(23-10-19-11)5-6-20(2)16(21)12-8-17-15(18-9-12)14-4-3-7-22-14/h3-4,7-10H,5-6H2,1-2H3
• InChIKey: ZRRBMSCEGQRJMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(thiophen-2-yl)pyrimidine-5-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-(2-thienyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2149434
• LogD (pH = 7.4): 2.2153122
• Log P: 2.215317
• 摩尔折射率: 102.9571 cm^3
• 极化性: 35.00509 Å^3
• 极化表面积: 58.98 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: 1.01
• LOG S: -2.57
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5