4-{4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}-5-methylpyrimidin-2-amine

• ChemBase编号: 678553
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: n1c(N2CCN(CC2)CCCOc2ccc(F)cc2)c(cnc1N)C
• Canonical SMILES: Fc1ccc(cc1)OCCCN1CCN(CC1)c1nc(N)ncc1C
• InChI: InChI=1S/C18H24FN5O/c1-14-13-21-18(20)22-17(14)24-10-8-23(9-11-24)7-2-12-25-16-5-3-15(19)4-6-16/h3-6,13H,2,7-12H2,1H3,(H2,20,21,22)
• InChIKey: OBIRQUUXGNKSAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}-5-methylpyrimidin-2-amine
• IUPAC传统名: 4-{4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}-5-methylpyrimidin-2-amine
• 别名: 4-{4-[3-(4-fluorophenoxy)propyl]piperazin-1-yl}-5-methylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.621342
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.012436144
• LogD (pH = 7.4): 2.377961
• Log P: 2.809349
• 摩尔折射率: 98.8361 cm^3
• 极化性: 36.209106 Å^3
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -2.94
• 极化表面积: 67.51 Å^2
• 可自由旋转的化学键: 6