5-methanesulfonyl-2-methyl-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]pyrimidin-4-amine

• ChemBase编号: 662166
• 分子式: C12H17N5O2S
• 平均质量: 295.36068
• 单一同位素质量: 295.11029581
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCCc1n(ncc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)NCCc1ccnn1C)S(=O)(=O)C
• InChI: InChI=1S/C12H17N5O2S/c1-9-14-8-11(20(3,18)19)12(16-9)13-6-4-10-5-7-15-17(10)2/h5,7-8H,4,6H2,1-3H3,(H,13,14,16)
• InChIKey: MVMBCZFPNGPTNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.713975
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.38901988
• LogD (pH = 7.4): -0.38841736
• Log P: -0.38840967
• 摩尔折射率: 90.1165 cm^3
• 极化性: 29.261917 Å^3
• 极化表面积: 89.77 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: 1
• Log P: 0.55
• LOG S: -2.46
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5