5-ethyl-4-[4-(4-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 616591
• 分子式: C17H21FN4O
• 平均质量: 316.3732432
• 单一同位素质量: 316.16993953
• SMILES: n1c(N2CCC(CC2)Oc2ccc(F)cc2)c(cnc1N)CC
• Canonical SMILES: CCc1cnc(nc1N1CCC(CC1)Oc1ccc(cc1)F)N
• InChI: InChI=1S/C17H21FN4O/c1-2-12-11-20-17(19)21-16(12)22-9-7-15(8-10-22)23-14-5-3-13(18)4-6-14/h3-6,11,15H,2,7-10H2,1H3,(H2,19,20,21)
• InChIKey: CHTAAJGGPNHRKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-[4-(4-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: 5-ethyl-4-[4-(4-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine
• 别名: 5-ethyl-4-[4-(4-fluorophenoxy)piperidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.56255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.134654
• LogD (pH = 7.4): 3.2015126
• Log P: 3.355
• 摩尔折射率: 89.9536 cm^3
• 极化性: 32.84335 Å^3
• 极化表面积: 64.27 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: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.77
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 4