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

• ChemBase编号: 521974
• 分子式: C15H26N6O3S
• 平均质量: 370.47034
• 单一同位素质量: 370.17870972
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1c(nc(N2CCN(CC2)C)nc1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H26N6O3S/c1-12-13(14(22)16-5-10-25(23,24)19(2)3)11-17-15(18-12)21-8-6-20(4)7-9-21/h11H,5-10H2,1-4H3,(H,16,22)
• InChIKey: AMXHBWFGHNKQEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.071105
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.8888981
• LogD (pH = 7.4): -1.4181546
• Log P: -1.2178617
• 摩尔折射率: 97.7287 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