6-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 442946
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(C(=O)N2CCC(c3cc(ncn3)O)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC(CC1)c1ncnc(c1)O)C
• InChI: InChI=1S/C17H22N4O3/c1-11(2)7-13-8-15(24-20-13)17(23)21-5-3-12(4-6-21)14-9-16(22)19-10-18-14/h8-12H,3-7H2,1-2H3,(H,18,19,22)
• InChIKey: GBROLQQICWFQHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}pyrimidin-4-ol
• 别名: 6-{1-[(3-isobutylisoxazol-5-yl)carbonyl]piperidin-4-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.725292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8877292
• LogD (pH = 7.4): 1.8877125
• Log P: 1.8877327
• 摩尔折射率: 89.9637 cm^3
• 极化性: 33.389496 Å^3
• 极化表面积: 92.35 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: -0.83
• LOG S: -2.21
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 4