5-methanesulfonyl-N-[(5-methylpyrazin-2-yl)methyl]-4-(piperidin-3-yl)pyrimidin-2-amine

• ChemBase编号: 589102
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: c1(S(=O)(=O)C)c(nc(nc1)NCc1ncc(nc1)C)C1CNCCC1
• Canonical SMILES: Cc1cnc(cn1)CNc1ncc(c(n1)C1CCCNC1)S(=O)(=O)C
• InChI: InChI=1S/C16H22N6O2S/c1-11-6-19-13(8-18-11)9-20-16-21-10-14(25(2,23)24)15(22-16)12-4-3-5-17-7-12/h6,8,10,12,17H,3-5,7,9H2,1-2H3,(H,20,21,22)
• InChIKey: CDHSACRNZMITSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.807284
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.2001953
• LogD (pH = 7.4): -2.9456775
• Log P: -1.0655661
• 摩尔折射率: 96.1029 cm^3
• 极化性: 37.038986 Å^3
• 极化表面积: 109.76 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: 7
• 质子供体: 2
• Log P: -1.43
• LOG S: -0.92
• 极化表面积: 109.76 Å^2
• 可自由旋转的化学键: 5