N-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 600936
• 分子式: C18H16N4OS
• 平均质量: 336.41084
• 单一同位素质量: 336.10448215
• SMILES: c1(C(=O)NCc2cc(SC)ccc2)cnc(nc1)c1ccncc1
• Canonical SMILES: CSc1cccc(c1)CNC(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C18H16N4OS/c1-24-16-4-2-3-13(9-16)10-22-18(23)15-11-20-17(21-12-15)14-5-7-19-8-6-14/h2-9,11-12H,10H2,1H3,(H,22,23)
• InChIKey: PLRNNJYRQBVPQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-[3-(methylthio)benzyl]-2-pyridin-4-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.101566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5590281
• LogD (pH = 7.4): 2.560956
• Log P: 2.5609815
• 摩尔折射率: 107.3231 cm^3
• 极化性: 37.074696 Å^3
• 极化表面积: 67.77 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: 1
• Log P: 2.27
• LOG S: -3.59
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5