2-methyl-6-{1-[(2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl}pyrimidin-4-ol

• ChemBase编号: 577538
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(occ1CN1CCC(c2nc(nc(c2)O)C)CC1)c1ccccc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-14-21-18(11-19(25)22-14)15-7-9-24(10-8-15)12-17-13-26-20(23-17)16-5-3-2-4-6-16/h2-6,11,13,15H,7-10,12H2,1H3,(H,21,22,25)
• InChIKey: CVZYZEFIAILNPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.693548
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5512305
• LogD (pH = 7.4): 3.1546435
• Log P: 3.4629955
• 摩尔折射率: 109.8603 cm^3
• 极化性: 38.524925 Å^3
• 极化表面积: 75.28 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: 0.92
• LOG S: -1.53
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4