N-(1H-imidazol-2-ylmethyl)-5-methanesulfonyl-N-methyl-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 396219
• 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)N(Cc1ncc[nH]1)C)C1CNCCC1
• Canonical SMILES: CN(c1ncc(c(n1)C1CCCNC1)S(=O)(=O)C)Cc1ncc[nH]1
• InChI: InChI=1S/C15H22N6O2S/c1-21(10-13-17-6-7-18-13)15-19-9-12(24(2,22)23)14(20-15)11-4-3-5-16-8-11/h6-7,9,11,16H,3-5,8,10H2,1-2H3,(H,17,18)
• InChIKey: FRMNQQQGKAZVKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.607377
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.0171685
• LogD (pH = 7.4): -2.15603
• Log P: -0.25310105
• 摩尔折射率: 92.864 cm^3
• 极化性: 35.727253 Å^3
• 极化表面积: 103.87 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: 2
• Log P: -0.26
• LOG S: -1.83
• 极化表面积: 103.87 Å^2
• 可自由旋转的化学键: 5