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

• ChemBase编号: 769052
• 分子式: C15H26N6O3S
• 平均质量: 370.47034
• 单一同位素质量: 370.17870972
• SMILES: S(=O)(=O)(N(CCNC(=O)c1c(nc(N2CCN(CC2)C)nc1)C)C)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)NCCN(S(=O)(=O)C)C
• InChI: InChI=1S/C15H26N6O3S/c1-12-13(14(22)16-5-6-20(3)25(4,23)24)11-17-15(18-12)21-9-7-19(2)8-10-21/h11H,5-10H2,1-4H3,(H,16,22)
• InChIKey: CPCWMEPHQKZLOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(N-methylmethanesulfonamido)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-methyl-N-[2-(N-methylmethanesulfonamido)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
• 别名: 4-methyl-N-{2-[methyl(methylsulfonyl)amino]ethyl}-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.070913
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.0410852
• LogD (pH = 7.4): -1.570343
• Log P: -1.3700509
• 摩尔折射率: 97.6049 cm^3
• 极化性: 37.05371 Å^3
• 极化表面积: 98.74 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: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.35
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 5