4-methyl-2-(4-methylpiperazin-1-yl)-N-[2-(phenylsulfanyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 590505
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: c1(nc(c(C(=O)NCCSc2ccccc2)cn1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)NCCSc1ccccc1
• InChI: InChI=1S/C19H25N5OS/c1-15-17(14-21-19(22-15)24-11-9-23(2)10-12-24)18(25)20-8-13-26-16-6-4-3-5-7-16/h3-7,14H,8-13H2,1-2H3,(H,20,25)
• InChIKey: JAMHQFRLESTJRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-(4-methylpiperazin-1-yl)-N-[2-(phenylsulfanyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-2-(4-methylpiperazin-1-yl)-N-[2-(phenylsulfanyl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-methyl-2-(4-methylpiperazin-1-yl)-N-[2-(phenylthio)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.077718
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38855892
• LogD (pH = 7.4): 1.8593202
• Log P: 2.059624
• 摩尔折射率: 108.7647 cm^3
• 极化性: 40.60519 Å^3
• 极化表面积: 61.36 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: 3.09
• LOG S: -4.55
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6