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

• ChemBase编号: 742564
• 分子式: C18H18N4OS2
• 平均质量: 370.49172
• 单一同位素质量: 370.09220322
• SMILES: c1(c(nc(nc1)C)c1ccccc1)C(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C18H18N4OS2/c1-12-19-9-15(17(21-12)13-6-4-3-5-7-13)18(23)20-8-14-10-25-16(22-14)11-24-2/h3-7,9-10H,8,11H2,1-2H3,(H,20,23)
• InChIKey: WCNSGIVURZKNPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.79464
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8406897
• LogD (pH = 7.4): 2.8409019
• Log P: 2.8409047
• 摩尔折射率: 102.3057 cm^3
• 极化性: 40.042847 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: 2.35
• LOG S: -3.91
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 6