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

• ChemBase编号: 386125
• 分子式: C12H15N5O2S
• 平均质量: 293.3448
• 单一同位素质量: 293.09464575
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCc1ncc(nc1)C)C
• Canonical SMILES: Cc1ncc(nc1)CNc1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C12H15N5O2S/c1-8-4-15-10(5-13-8)6-16-12-11(20(3,18)19)7-14-9(2)17-12/h4-5,7H,6H2,1-3H3,(H,14,16,17)
• InChIKey: YTBYQRCPMQXRGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993621
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7878053
• LogD (pH = 7.4): -0.7875191
• Log P: -0.78751534
• 摩尔折射率: 76.2257 cm^3
• 极化性: 28.898684 Å^3
• 极化表面积: 97.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.0
• LOG S: -1.67
• 极化表面积: 97.73 Å^2
• 可自由旋转的化学键: 4