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

• ChemBase编号: 558962
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(nc(nc(c1)O)C)C1CN(Cc2ccc(c3ncccc3)cc2)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C22H24N4O/c1-16-24-21(13-22(27)25-16)19-5-4-12-26(15-19)14-17-7-9-18(10-8-17)20-6-2-3-11-23-20/h2-3,6-11,13,19H,4-5,12,14-15H2,1H3,(H,24,25,27)
• InChIKey: FSJICZOSDZIJPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.674841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1955333
• LogD (pH = 7.4): 2.9879525
• Log P: 4.2086415
• 摩尔折射率: 107.0248 cm^3
• 极化性: 42.3592 Å^3
• 极化表面积: 62.14 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: 5
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.19
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4