N-[(2-ethoxypyridin-3-yl)methyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine

• ChemBase编号: 611477
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCc1c(nccc1)OCC)C
• Canonical SMILES: CCOc1ncccc1CNc1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C14H18N4O3S/c1-4-21-14-11(6-5-7-15-14)8-17-13-12(22(3,19)20)9-16-10(2)18-13/h5-7,9H,4,8H2,1-3H3,(H,16,17,18)
• InChIKey: ZNVQJMJFNAADDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.03
• 极化表面积: 94.07 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.556755
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8655877
• LogD (pH = 7.4): 0.8664771
• Log P: 0.86648846
• 摩尔折射率: 85.8386 cm^3
• 极化性: 32.37609 Å^3
• 极化表面积: 94.07 Å^2
• 可自由旋转的化学键: 6