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

• ChemBase编号: 853743
• 分子式: C16H16F3N5O2
• 平均质量: 367.3257496
• 单一同位素质量: 367.12560944
• SMILES: c1(C(=O)N2CCN(CC(F)(F)F)CC2)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccnc1)N1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C16H16F3N5O2/c17-16(18,19)10-23-4-6-24(7-5-23)15(26)12-9-21-13(22-14(12)25)11-2-1-3-20-8-11/h1-3,8-9H,4-7,10H2,(H,21,22,25)
• InChIKey: HNVCLEZVTIITCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.740829
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1766331
• LogD (pH = 7.4): 2.1843228
• Log P: 2.1846182
• 摩尔折射率: 98.6429 cm^3
• 极化性: 32.581463 Å^3
• 极化表面积: 82.45 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: 6
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.46
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4