5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-2-(methylsulfanyl)pyrimidine

• ChemBase编号: 484999
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: N1(C(=O)c2cnc(nc2)SC)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C18H22N4OS/c1-13-6-4-5-7-16(13)21-8-9-22(14(2)12-21)17(23)15-10-19-18(24-3)20-11-15/h4-7,10-11,14H,8-9,12H2,1-3H3
• InChIKey: ZGGBHZPNXFZNMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-2-(methylsulfanyl)pyrimidine
• IUPAC传统名: 5-[2-methyl-4-(2-methylphenyl)piperazine-1-carbonyl]-2-(methylsulfanyl)pyrimidine
• 别名: 5-{[2-methyl-4-(2-methylphenyl)-1-piperazinyl]carbonyl}-2-(methylthio)pyrimidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.34
• 极化表面积: 49.33 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3145096
• LogD (pH = 7.4): 3.3228598
• Log P: 3.3229673
• 摩尔折射率: 100.3076 cm^3
• 极化性: 37.271652 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3