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

• ChemBase编号: 589038
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: CN(S(=O)(=O)CCNC(=O)c1cnc(nc1)Nc1ccccc1)C
• InChI: InChI=1S/C15H19N5O3S/c1-20(2)24(22,23)9-8-16-14(21)12-10-17-15(18-11-12)19-13-6-4-3-5-7-13/h3-7,10-11H,8-9H2,1-2H3,(H,16,21)(H,17,18,19)
• InChIKey: GTCKEKOGDDFDSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.754329
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.13552506
• LogD (pH = 7.4): 0.1355286
• Log P: 0.1355305
• 摩尔折射率: 91.1447 cm^3
• 极化性: 34.84902 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: 0.48
• LOG S: -2.16
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 6