2-phenyl-5-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}pyrimidin-4-ol

• ChemBase编号: 604786
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2c(nc(nc2)c2ccccc2)O)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C(C)C)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C21H23N5O3/c1-13(2)17-24-20(29-25-17)16-10-6-7-11-26(16)21(28)15-12-22-18(23-19(15)27)14-8-4-3-5-9-14/h3-5,8-9,12-13,16H,6-7,10-11H2,1-2H3,(H,22,23,27)
• InChIKey: OINOGXZQYLPTFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-5-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}pyrimidin-4-ol
• IUPAC传统名: 5-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]-2-phenylpyrimidin-4-ol
• 别名: 5-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]carbonyl}-2-phenylpyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 10.773118
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 5.0290956
• LogD (pH = 7.4): 5.02892
• Log P: 5.029099
• 摩尔折射率: 119.5684 cm^3
• 极化性: 40.90842 Å^3
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.38
• 极化表面积: 105.24 Å^2
• 可自由旋转的化学键: 4