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

• ChemBase编号: 407291
• 分子式: C13H16N4OS2
• 平均质量: 308.42234
• 单一同位素质量: 308.07655315
• SMILES: n1c(csc1CSC)CNC(=O)c1cnc(nc1)CC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C13H16N4OS2/c1-3-11-14-4-9(5-15-11)13(18)16-6-10-7-20-12(17-10)8-19-2/h4-5,7H,3,6,8H2,1-2H3,(H,16,18)
• InChIKey: YLFJLJOQLXKDDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.975876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4457444
• LogD (pH = 7.4): 1.4458054
• Log P: 1.4458072
• 摩尔折射率: 82.1684 cm^3
• 极化性: 30.980703 Å^3
• 极化表面积: 67.77 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: 4
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.54
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6