6-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)pyrimidin-4-ol

• ChemBase编号: 669279
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nc(c(o1)C)CN1CC(c2cc(ncn2)O)CCC1)c1c(C)cccc1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)Cc1nc(oc1C)c1ccccc1C
• InChI: InChI=1S/C21H24N4O2/c1-14-6-3-4-8-17(14)21-24-19(15(2)27-21)12-25-9-5-7-16(11-25)18-10-20(26)23-13-22-18/h3-4,6,8,10,13,16H,5,7,9,11-12H2,1-2H3,(H,22,23,26)
• InChIKey: JKPKEEMKHQYNLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)pyrimidin-4-ol
• IUPAC传统名: 6-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)pyrimidin-4-ol
• 别名: 6-(1-{[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl}piperidin-3-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.398552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5430232
• LogD (pH = 7.4): 3.2063396
• Log P: 3.6001205
• 摩尔折射率: 115.2728 cm^3
• 极化性: 40.287556 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: 1.97
• LOG S: -2.53
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 4