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

• ChemBase编号: 409200
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCCc1nc[nH]c1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C15H22N6O2S/c1-24(22,23)13-9-19-15(18-6-4-12-8-17-10-20-12)21-14(13)11-3-2-5-16-7-11/h8-11,16H,2-7H2,1H3,(H,17,20)(H,18,19,21)
• InChIKey: RUWZRHIXMHWTBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.083551
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -4.62676
• LogD (pH = 7.4): -2.5959759
• Log P: -0.64304864
• 摩尔折射率: 93.4794 cm^3
• 极化性: 35.655537 Å^3
• 极化表面积: 112.66 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: 3
• Log P: -1.36
• LOG S: -0.9
• 极化表面积: 112.66 Å^2
• 可自由旋转的化学键: 6