5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol

• ChemBase编号: 358722
• 分子式: C20H18FN5O2
• 平均质量: 379.3876232
• 单一同位素质量: 379.14445306
• SMILES: c1(C(=O)N2CCN(c3ccc(cc3)F)CC2)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C20H18FN5O2/c21-15-3-5-16(6-4-15)25-8-10-26(11-9-25)20(28)17-13-23-18(24-19(17)27)14-2-1-7-22-12-14/h1-7,12-13H,8-11H2,(H,23,24,27)
• InChIKey: NNAXYDIABXVRQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-(pyridin-3-yl)pyrimidin-4-ol
• 别名: 5-{[4-(4-fluorophenyl)piperazin-1-yl]carbonyl}-2-pyridin-3-ylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.740807
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3717291
• LogD (pH = 7.4): 3.3803356
• Log P: 3.380643
• 摩尔折射率: 113.9077 cm^3
• 极化性: 38.426323 Å^3
• 极化表面积: 82.45 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.61
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 3