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

• ChemBase编号: 843752
• 分子式: C17H17N5OS
• 平均质量: 339.41478
• 单一同位素质量: 339.11538119
• SMILES: n1c(scc1CC)CCNC(=O)c1cnc(nc1)c1cnccc1
• Canonical SMILES: CCc1csc(n1)CCNC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C17H17N5OS/c1-2-14-11-24-15(22-14)5-7-19-17(23)13-9-20-16(21-10-13)12-4-3-6-18-8-12/h3-4,6,8-11H,2,5,7H2,1H3,(H,19,23)
• InChIKey: VHYMQVFHCFUWDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.094146
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6858667
• LogD (pH = 7.4): 1.6943253
• Log P: 1.6944352
• 摩尔折射率: 103.0174 cm^3
• 极化性: 35.419003 Å^3
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.44
• 极化表面积: 80.66 Å^2
• 可自由旋转的化学键: 6