5-methanesulfonyl-N-(naphthalen-1-ylmethyl)-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 515699
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1c2c(ccc1)cccc2)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCc1cccc2c1cccc2
• InChI: InChI=1S/C21H24N4O2S/c1-28(26,27)19-14-24-21(25-20(19)17-9-5-11-22-12-17)23-13-16-8-4-7-15-6-2-3-10-18(15)16/h2-4,6-8,10,14,17,22H,5,9,11-13H2,1H3,(H,23,24,25)
• InChIKey: BXIGDVQBLXEFFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-N-(naphthalen-1-ylmethyl)-4-(piperidin-3-yl)pyrimidin-2-amine
• IUPAC传统名: 5-methanesulfonyl-N-(naphthalen-1-ylmethyl)-4-(piperidin-3-yl)pyrimidin-2-amine
• 别名: 5-(methylsulfonyl)-N-(1-naphthylmethyl)-4-piperidin-3-ylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.577373
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.98825735
• LogD (pH = 7.4): 0.26606214
• Log P: 2.1464136
• 摩尔折射率: 112.7976 cm^3
• 极化性: 44.52752 Å^3
• 极化表面积: 83.98 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: 5
• 质子供体: 2
• Log P: 1.84
• LOG S: -2.65
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5