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

• ChemBase编号: 726111
• 分子式: C20H28FN5
• 平均质量: 357.4682232
• 单一同位素质量: 357.23287414
• SMILES: n1c(c(cnc1NCCC1CCN(Cc2ccccc2)CC1)F)N(C)C
• Canonical SMILES: CN(c1nc(NCCC2CCN(CC2)Cc2ccccc2)ncc1F)C
• InChI: InChI=1S/C20H28FN5/c1-25(2)19-18(21)14-23-20(24-19)22-11-8-16-9-12-26(13-10-16)15-17-6-4-3-5-7-17/h3-7,14,16H,8-13,15H2,1-2H3,(H,22,23,24)
• InChIKey: HYTJVJWNBGGPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[2-(1-benzylpiperidin-4-yl)ethyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[2-(1-benzylpiperidin-4-yl)ethyl]-5-fluoro-N4,N4-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-[2-(1-benzylpiperidin-4-yl)ethyl]-5-fluoro-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.41609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08388064
• LogD (pH = 7.4): 1.66271
• Log P: 3.6249979
• 摩尔折射率: 107.3803 cm^3
• 极化性: 39.272694 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.21
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 7