5-methanesulfonyl-2-methyl-N-[1-(6-methylpyridin-2-yl)propyl]pyrimidin-4-amine

• ChemBase编号: 795311
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: c1(c(S(=O)(=O)C)cnc(n1)C)NC(c1nc(ccc1)C)CC
• Canonical SMILES: CCC(c1cccc(n1)C)Nc1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O2S/c1-5-12(13-8-6-7-10(2)17-13)19-15-14(22(4,20)21)9-16-11(3)18-15/h6-9,12H,5H2,1-4H3,(H,16,18,19)
• InChIKey: KLYJLJPCGFDWCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-N-[1-(6-methylpyridin-2-yl)propyl]pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-N-[1-(6-methylpyridin-2-yl)propyl]pyrimidin-4-amine
• 别名: 2-methyl-N-[1-(6-methylpyridin-2-yl)propyl]-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.63209
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4588273
• LogD (pH = 7.4): 1.4638914
• Log P: 1.4639566
• 摩尔折射率: 87.4005 cm^3
• 极化性: 33.426212 Å^3
• 极化表面积: 84.84 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: 1.89
• LOG S: -2.08
• 极化表面积: 84.84 Å^2
• 可自由旋转的化学键: 5