N-[2-(ethanesulfonyl)ethyl]-2-methyl-4-phenylpyrimidine-5-carboxamide

• ChemBase编号: 665810
• 分子式: C16H19N3O3S
• 平均质量: 333.40536
• 单一同位素质量: 333.11471248
• SMILES: c1(c(nc(nc1)C)c1ccccc1)C(=O)NCCS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)c1cnc(nc1c1ccccc1)C
• InChI: InChI=1S/C16H19N3O3S/c1-3-23(21,22)10-9-17-16(20)14-11-18-12(2)19-15(14)13-7-5-4-6-8-13/h4-8,11H,3,9-10H2,1-2H3,(H,17,20)
• InChIKey: LLOIMBBYKRYRDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethanesulfonyl)ethyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(ethanesulfonyl)ethyl]-2-methyl-4-phenylpyrimidine-5-carboxamide
• 别名: N-[2-(ethylsulfonyl)ethyl]-2-methyl-4-phenylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.015447
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84744745
• LogD (pH = 7.4): 0.84761095
• Log P: 0.8476131
• 摩尔折射率: 88.819 cm^3
• 极化性: 35.63285 Å^3
• 极化表面积: 89.02 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: 1
• Log P: 0.4
• LOG S: -1.97
• 极化表面积: 89.02 Å^2
• 可自由旋转的化学键: 6