2-phenyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 456167
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1cnc(nc1)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccccc1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H20N4O3S/c22-17(18-8-11-25(23,24)21-9-4-5-10-21)15-12-19-16(20-13-15)14-6-2-1-3-7-14/h1-3,6-7,12-13H,4-5,8-11H2,(H,18,22)
• InChIKey: PKNNDMGGYXCLIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-phenyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]pyrimidine-5-carboxamide
• 别名: 2-phenyl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]pyrimidine-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.54

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.149117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84309334
• LogD (pH = 7.4): 0.8430955
• Log P: 0.8430962
• 摩尔折射率: 105.6646 cm^3
• 极化性: 37.304398 Å^3
• 极化表面积: 92.26 Å^2