4-{[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl](methyl)amino}-2-methylbutan-2-ol

• ChemBase编号: 748967
• 分子式: C16H28N4O3S
• 平均质量: 356.48352
• 单一同位素质量: 356.18821178
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)N(CCC(O)(C)C)C)C1CNCCC1
• Canonical SMILES: CN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)CCC(O)(C)C
• InChI: InChI=1S/C16H28N4O3S/c1-16(2,21)7-9-20(3)15-18-11-13(24(4,22)23)14(19-15)12-6-5-8-17-10-12/h11-12,17,21H,5-10H2,1-4H3
• InChIKey: YLOYFXRQRLBYMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl](methyl)amino}-2-methylbutan-2-ol
• IUPAC传统名: 4-{[5-methanesulfonyl-4-(piperidin-3-yl)pyrimidin-2-yl](methyl)amino}-2-methylbutan-2-ol
• 别名: 2-methyl-4-{methyl[5-(methylsulfonyl)-4-piperidin-3-ylpyrimidin-2-yl]amino}butan-2-ol

理论计算性质

JChem

• Acid pKa: 15.354287
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.9996958
• LogD (pH = 7.4): -1.7445948
• Log P: 0.13473882
• 摩尔折射率: 96.1843 cm^3
• 极化性: 37.293297 Å^3
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.47
• LOG S: -1.19
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 6