5-methanesulfonyl-4-(piperidin-3-yl)-N-(piperidin-4-ylmethyl)pyrimidin-2-amine

• ChemBase编号: 734079
• 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)NCC1CCNCC1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCC1CCNCC1
• InChI: InChI=1S/C16H27N5O2S/c1-24(22,23)14-11-20-16(19-9-12-4-7-17-8-5-12)21-15(14)13-3-2-6-18-10-13/h11-13,17-18H,2-10H2,1H3,(H,19,20,21)
• InChIKey: YYBGCVHRLHWMMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-4-(piperidin-3-yl)-N-(piperidin-4-ylmethyl)pyrimidin-2-amine
• IUPAC传统名: 5-methanesulfonyl-4-(piperidin-3-yl)-N-(piperidin-4-ylmethyl)pyrimidin-2-amine
• 别名: 5-(methylsulfonyl)-4-piperidin-3-yl-N-(piperidin-4-ylmethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.430147
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -6.829486
• LogD (pH = 7.4): -5.1168294
• Log P: -0.46317738
• 摩尔折射率: 96.7092 cm^3
• 极化性: 37.456738 Å^3
• 极化表面积: 96.01 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: 6
• 质子供体: 3
• Log P: -0.69
• LOG S: -0.18
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 5