5-fluoro-N2-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 575974
• 分子式: C14H24FN5O2S
• 平均质量: 345.4360632
• 单一同位素质量: 345.16347425
• SMILES: S(=O)(=O)(N1C(CCNc2nc(c(cn2)F)N(C)C)CCCC1)C
• Canonical SMILES: CN(c1nc(NCCC2CCCCN2S(=O)(=O)C)ncc1F)C
• InChI: InChI=1S/C14H24FN5O2S/c1-19(2)13-12(15)10-17-14(18-13)16-8-7-11-6-4-5-9-20(11)23(3,21)22/h10-11H,4-9H2,1-3H3,(H,16,17,18)
• InChIKey: LEZYVSJPDNKRQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N2-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: 5-fluoro-N2-[2-(1-methanesulfonylpiperidin-2-yl)ethyl]-N4,N4-dimethylpyrimidine-2,4-diamine
• 别名: 5-fluoro-N~4~,N~4~-dimethyl-N~2~-{2-[1-(methylsulfonyl)piperidin-2-yl]ethyl}pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.349003
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5620483
• LogD (pH = 7.4): 0.7540222
• Log P: 0.75717354
• 摩尔折射率: 90.3895 cm^3
• 极化性: 33.59864 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.29
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 5