1-(2-{[2-(1-methanesulfonylpiperidin-2-yl)ethyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 568613
• 分子式: C15H24N4O3S
• 平均质量: 340.44106
• 单一同位素质量: 340.15691165
• SMILES: S(=O)(=O)(N1C(CCNc2nc(c(cn2)C(=O)C)C)CCCC1)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C15H24N4O3S/c1-11-14(12(2)20)10-17-15(18-11)16-8-7-13-6-4-5-9-19(13)23(3,21)22/h10,13H,4-9H2,1-3H3,(H,16,17,18)
• InChIKey: UIIQDKGAXNVBED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[2-(1-methanesulfonylpiperidin-2-yl)ethyl]amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[2-(1-methanesulfonylpiperidin-2-yl)ethyl]amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-[4-methyl-2-({2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}amino)pyrimidin-5-yl]ethanone

理论计算性质

JChem

• Acid pKa: 15.065542
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.40110645
• LogD (pH = 7.4): -0.39903852
• Log P: -0.3990121
• 摩尔折射率: 90.4253 cm^3
• 极化性: 34.557022 Å^3
• 极化表面积: 92.26 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: 0.99
• LOG S: -3.13
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5