4-cyclobutyl-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-6-methylpyrimidin-2-amine

• ChemBase编号: 344718
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: S(=O)(=O)(N1CC(CNc2nc(cc(n2)C)C2CCC2)CCC1)C
• Canonical SMILES: Cc1nc(NCC2CCCN(C2)S(=O)(=O)C)nc(c1)C1CCC1
• InChI: InChI=1S/C16H26N4O2S/c1-12-9-15(14-6-3-7-14)19-16(18-12)17-10-13-5-4-8-20(11-13)23(2,21)22/h9,13-14H,3-8,10-11H2,1-2H3,(H,17,18,19)
• InChIKey: OVEUDOWEEDZJFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutyl-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-6-methylpyrimidin-2-amine
• IUPAC传统名: 4-cyclobutyl-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-6-methylpyrimidin-2-amine
• 别名: 4-cyclobutyl-6-methyl-N-{[1-(methylsulfonyl)piperidin-3-yl]methyl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.979633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8507465
• LogD (pH = 7.4): 0.9380635
• Log P: 0.9393016
• 摩尔折射率: 92.0878 cm^3
• 极化性: 35.500782 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.72
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4