5-methanesulfonyl-2-methyl-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 767749
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)N1CC(C(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)c1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C16H24N4O3S/c1-12-17-10-14(24(2,22)23)15(18-12)20-9-5-6-13(11-20)16(21)19-7-3-4-8-19/h10,13H,3-9,11H2,1-2H3
• InChIKey: VFIWEBGVQSGRSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]pyrimidine
• 别名: 2-methyl-5-(methylsulfonyl)-4-[3-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.544975
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.4981701
• LogD (pH = 7.4): 0.49840346
• Log P: 0.49840644
• 摩尔折射率: 93.4769 cm^3
• 极化性: 35.65799 Å^3
• 极化表面积: 83.47 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: 0
• Log P: -0.45
• LOG S: -3.37
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 3