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

• ChemBase编号: 493592
• 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)NCCn1cncc1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)NCCn1cncc1
• InChI: InChI=1S/C15H22N6O2S/c1-24(22,23)13-10-19-15(18-6-8-21-7-5-17-11-21)20-14(13)12-3-2-4-16-9-12/h5,7,10-12,16H,2-4,6,8-9H2,1H3,(H,18,19,20)
• InChIKey: LURIFMSYTLUCRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.934595
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.3271008
• LogD (pH = 7.4): -2.60877
• Log P: -0.6606094
• 摩尔折射率: 93.6753 cm^3
• 极化性: 35.651745 Å^3
• 极化表面积: 101.8 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: -1.29
• LOG S: -0.96
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 6