2-methyl-6-[1-(3-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase编号: 558620
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)c(noc1)c1ccccc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1conc1c1ccccc1
• InChI: InChI=1S/C20H20N4O3/c1-13-21-17(10-18(25)22-13)15-8-5-9-24(11-15)20(26)16-12-27-23-19(16)14-6-3-2-4-7-14/h2-4,6-7,10,12,15H,5,8-9,11H2,1H3,(H,21,22,25)
• InChIKey: TZHQGTIJKJDVQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(3-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-[1-(3-phenyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]pyrimidin-4-ol
• 别名: 2-methyl-6-{1-[(3-phenyl-4-isoxazolyl)carbonyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2224698
• LogD (pH = 7.4): 3.2224703
• Log P: 3.2224813
• 摩尔折射率: 100.9528 cm^3
• 极化性: 38.76019 Å^3
• 极化表面积: 92.35 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: 6
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.4
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 3