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

• ChemBase编号: 604682
• 分子式: C17H16N4OS2
• 平均质量: 356.46514
• 单一同位素质量: 356.07655315
• SMILES: n1c(scc1CN(C(=O)c1cnc(nc1)SC)C)c1ccccc1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N(Cc1csc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H16N4OS2/c1-21(16(22)13-8-18-17(23-2)19-9-13)10-14-11-24-15(20-14)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
• InChIKey: FKKRYDQXPWYQFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1441283
• LogD (pH = 7.4): 3.1442378
• Log P: 3.1442392
• 摩尔折射率: 108.6994 cm^3
• 极化性: 37.621044 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: 2.56
• LOG S: -3.98
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 5