N-cyclobutyl-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 626155
• 分子式: C14H22N4O2S
• 平均质量: 310.41508
• 单一同位素质量: 310.14634696
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NC1CCC1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NC1CCC1
• InChI: InChI=1S/C14H22N4O2S/c1-21(19,20)12-9-16-14(17-11-5-2-6-11)18-13(12)10-4-3-7-15-8-10/h9-11,15H,2-8H2,1H3,(H,16,17,18)
• InChIKey: WVPDMYLPQJHKPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: N-cyclobutyl-5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: N-cyclobutyl-5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.05768
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7921202
• LogD (pH = 7.4): -1.5379533
• Log P: 0.34259686
• 摩尔折射率: 83.547 cm^3
• 极化性: 32.256454 Å^3
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -0.25
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4