5-methanesulfonyl-2-methyl-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 634320
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCC1CN(c2ccc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCC(C1)CNc1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C18H24N4O2S/c1-13-4-6-16(7-5-13)22-9-8-15(12-22)10-20-18-17(25(3,23)24)11-19-14(2)21-18/h4-7,11,15H,8-10,12H2,1-3H3,(H,19,20,21)
• InChIKey: WZYNAXKJUUQRCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}pyrimidin-4-amine
• 别名: 2-methyl-N-{[1-(4-methylphenyl)pyrrolidin-3-yl]methyl}-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.773711
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8523732
• LogD (pH = 7.4): 2.171879
• Log P: 2.1779368
• 摩尔折射率: 102.9666 cm^3
• 极化性: 38.411198 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.95
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5