4-(5-methylpyridin-2-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-ol

• ChemBase编号: 320405
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H26N4O/c1-17-10-11-21(25-16-17)24(29)12-14-28(15-13-24)23-19-8-5-9-20(19)26-22(27-23)18-6-3-2-4-7-18/h2-4,6-7,10-11,16,29H,5,8-9,12-15H2,1H3
• InChIKey: BBAJYYGKMYGMFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1177516
• LogD (pH = 7.4): 4.6215935
• Log P: 4.631413
• 摩尔折射率: 126.0717 cm^3
• 极化性: 44.154175 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.88
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 3