N-[2-(dimethylsulfamoyl)ethyl]-2-(ethylamino)pyrimidine-5-carboxamide

• ChemBase编号: 580194
• 分子式: C11H19N5O3S
• 平均质量: 301.36526
• 单一同位素质量: 301.12086049
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C11H19N5O3S/c1-4-12-11-14-7-9(8-15-11)10(17)13-5-6-20(18,19)16(2)3/h7-8H,4-6H2,1-3H3,(H,13,17)(H,12,14,15)
• InChIKey: DYAOBJBCMWRISJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.702103
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.474899
• LogD (pH = 7.4): -1.4748105
• Log P: -1.4748092
• 摩尔折射率: 77.6009 cm^3
• 极化性: 29.00388 Å^3
• 极化表面积: 104.29 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: 5
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.12
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6