N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine

• ChemBase编号: 336579
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: S(=O)(=O)(N1C(CCNc2c3c(nc(cc3C)C)ncn2)CCCC1)C
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCCC1CCCCN1S(=O)(=O)C
• InChI: InChI=1S/C17H25N5O2S/c1-12-10-13(2)21-17-15(12)16(19-11-20-17)18-8-7-14-6-4-5-9-22(14)25(3,23)24/h10-11,14H,4-9H2,1-3H3,(H,18,19,20,21)
• InChIKey: OLEHLFKAJNHAOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-5,7-dimethylpyrido[2,3-d]pyrimidin-4-amine
• 别名: 5,7-dimethyl-N-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}pyrido[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.062437
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9440077
• LogD (pH = 7.4): 0.9549511
• Log P: 0.9550925
• 摩尔折射率: 100.9253 cm^3
• 极化性: 38.477345 Å^3
• 极化表面积: 88.08 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: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.42
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 4