5-methanesulfonyl-4-(piperidin-3-yl)-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine

• ChemBase编号: 331233
• 分子式: C16H27N5O2S
• 平均质量: 353.48288
• 单一同位素质量: 353.18854613
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCCN1CCCC1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCCN1CCCC1
• InChI: InChI=1S/C16H27N5O2S/c1-24(22,23)14-12-19-16(18-7-10-21-8-2-3-9-21)20-15(14)13-5-4-6-17-11-13/h12-13,17H,2-11H2,1H3,(H,18,19,20)
• InChIKey: MOYLCGSNGMFGCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-4-(piperidin-3-yl)-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 5-methanesulfonyl-4-(piperidin-3-yl)-N-[2-(pyrrolidin-1-yl)ethyl]pyrimidin-2-amine
• 别名: 5-(methylsulfonyl)-4-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.054504
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.7496805
• LogD (pH = 7.4): -2.1586483
• Log P: -0.14309435
• 摩尔折射率: 97.2949 cm^3
• 极化性: 37.45672 Å^3
• 极化表面积: 87.22 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: -0.32
• LOG S: -0.5
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 6