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

• ChemBase编号: 355462
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: n1c(cc(nc1C)C1CCN(Cc2cnc(nc2)c2ncccc2)CC1)O
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H22N6O/c1-14-24-18(10-19(27)25-14)16-5-8-26(9-6-16)13-15-11-22-20(23-12-15)17-4-2-3-7-21-17/h2-4,7,10-12,16H,5-6,8-9,13H2,1H3,(H,24,25,27)
• InChIKey: DCKMJLDMGPXYQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(1-{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)pyrimidin-4-ol
• 别名: 2-methyl-6-(1-{[2-(2-pyridinyl)-5-pyrimidinyl]methyl}-4-piperidinyl)-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.693942
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.42984807
• LogD (pH = 7.4): 2.1935074
• Log P: 2.8355565
• 摩尔折射率: 114.118 cm^3
• 极化性: 39.867855 Å^3
• 极化表面积: 87.92 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: 7
• 质子供体: 1
• Log P: -0.2
• LOG S: -1.97
• 极化表面积: 87.92 Å^2
• 可自由旋转的化学键: 4