2-tert-butyl-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine

• ChemBase编号: 838851
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)C(C)(C)C)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)C(C)(C)C
• InChI: InChI=1S/C14H23N3O2S/c1-14(2,3)13-16-9-11(20(4,18)19)12(17-13)10-6-5-7-15-8-10/h9-10,15H,5-8H2,1-4H3
• InChIKey: AYCCPJDWCUXMLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine
• IUPAC传统名: 2-tert-butyl-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidine
• 别名: 2-tert-butyl-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 19.555428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6694155
• LogD (pH = 7.4): -0.29693857
• Log P: 1.5497944
• 摩尔折射率: 79.9218 cm^3
• 极化性: 31.749893 Å^3
• 极化表面积: 71.95 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: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -0.61
• 极化表面积: 71.95 Å^2
• 可自由旋转的化学键: 3