5-methanesulfonyl-4-(piperidin-3-yl)-N-[3-(pyridin-2-yl)propyl]pyrimidin-2-amine

• ChemBase编号: 452145
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCCCc1ncccc1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCCCc1ccccn1
• InChI: InChI=1S/C18H25N5O2S/c1-26(24,25)16-13-22-18(23-17(16)14-6-4-9-19-12-14)21-11-5-8-15-7-2-3-10-20-15/h2-3,7,10,13-14,19H,4-6,8-9,11-12H2,1H3,(H,21,22,23)
• InChIKey: VTUWKFMMVXOTGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-4-(piperidin-3-yl)-N-[3-(pyridin-2-yl)propyl]pyrimidin-2-amine
• IUPAC传统名: 5-methanesulfonyl-4-(piperidin-3-yl)-N-[3-(pyridin-2-yl)propyl]pyrimidin-2-amine
• 别名: 5-(methylsulfonyl)-4-piperidin-3-yl-N-(3-pyridin-2-ylpropyl)pyrimidin-2-amine

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: -0.04
• LOG S: 0.41
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6

JChem

• LogD (pH = 5.5): -2.9133928
• LogD (pH = 7.4): -1.3408916
• Log P: 0.5464102
• 摩尔折射率: 103.1227 cm^3
• 极化性: 39.74772 Å^3
• 极化表面积: 96.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.533691
• 质子受体: 7
• 质子供体: 2