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

• ChemBase编号: 658071
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2cnc(nc2)c2c(C)cccc2)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C22H25N5O/c1-15-6-3-4-8-19(15)22-23-11-17(12-24-22)13-27-9-5-7-18(14-27)20-10-21(28)26-16(2)25-20/h3-4,6,8,10-12,18H,5,7,9,13-14H2,1-2H3,(H,25,26,28)
• InChIKey: ZIINEGZTEPOCGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.672581
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0019546
• LogD (pH = 7.4): 3.7495756
• Log P: 4.327957
• 摩尔折射率: 121.5341 cm^3
• 极化性: 42.526318 Å^3
• 极化表面积: 75.03 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: 1.75
• LOG S: -2.42
• 极化表面积: 75.03 Å^2
• 可自由旋转的化学键: 4