4-cyclobutyl-N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-6-methylpyrimidin-2-amine

• ChemBase编号: 844729
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: S(=O)(=O)(N1C(CCNc2nc(cc(n2)C)C2CCC2)CCCC1)C
• Canonical SMILES: Cc1nc(NCCC2CCCCN2S(=O)(=O)C)nc(c1)C1CCC1
• InChI: InChI=1S/C17H28N4O2S/c1-13-12-16(14-6-5-7-14)20-17(19-13)18-10-9-15-8-3-4-11-21(15)24(2,22)23/h12,14-15H,3-11H2,1-2H3,(H,18,19,20)
• InChIKey: OQHGHAQFTOUXDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-6-methylpyrimidin-2-amine
• 别名: 4-cyclobutyl-6-methyl-N-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.11616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3100176
• LogD (pH = 7.4): 1.3978295
• Log P: 1.3990754
• 摩尔折射率: 96.6142 cm^3
• 极化性: 37.336266 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: 2.93
• LOG S: -4.27
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5