4-(4-methanesulfonylphenyl)-5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 537298
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(nc(c(c(n1)C)C)c1ccc(S(=O)(=O)C)cc1)N1CCCC1
• Canonical SMILES: Cc1nc(nc(c1C)c1ccc(cc1)S(=O)(=O)C)N1CCCC1
• InChI: InChI=1S/C17H21N3O2S/c1-12-13(2)18-17(20-10-4-5-11-20)19-16(12)14-6-8-15(9-7-14)23(3,21)22/h6-9H,4-5,10-11H2,1-3H3
• InChIKey: AOEGEPORWGNAGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methanesulfonylphenyl)-5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-(4-methanesulfonylphenyl)-5,6-dimethyl-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 4,5-dimethyl-6-[4-(methylsulfonyl)phenyl]-2-pyrrolidin-1-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 19.685654
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7459314
• LogD (pH = 7.4): 2.7603514
• Log P: 2.7605386
• 摩尔折射率: 93.0384 cm^3
• 极化性: 36.768852 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -3.72
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3