1-(2-amino-5-ethylpyrimidin-4-yl)-4-(4-fluorophenyl)piperidin-4-ol

• ChemBase编号: 452787
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: n1c(N2CCC(CC2)(c2ccc(cc2)F)O)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)(O)c1ccc(cc1)F)N
• InChI: InChI=1S/C17H21FN4O/c1-2-12-11-20-16(19)21-15(12)22-9-7-17(23,8-10-22)13-3-5-14(18)6-4-13/h3-6,11,23H,2,7-10H2,1H3,(H2,19,20,21)
• InChIKey: DMGDUFDNMNIFJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-amino-5-ethylpyrimidin-4-yl)-4-(4-fluorophenyl)piperidin-4-ol
• IUPAC传统名: 1-(2-amino-5-ethylpyrimidin-4-yl)-4-(4-fluorophenyl)piperidin-4-ol
• 别名: 1-(2-amino-5-ethylpyrimidin-4-yl)-4-(4-fluorophenyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.96668
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4489251
• LogD (pH = 7.4): 2.515726
• Log P: 2.6690903
• 摩尔折射率: 90.1959 cm^3
• 极化性: 32.782135 Å^3
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.89
• 极化表面积: 75.27 Å^2
• 可自由旋转的化学键: 3