N-(3-hydroxy-2,2-dimethylpropyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 372870
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCC(CO)(C)C)CCC1
• Canonical SMILES: OCC(CNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)(C)C
• InChI: InChI=1S/C24H32N4O2/c1-24(2,16-29)15-25-23(30)18-10-7-13-28(14-18)22-19-11-6-12-20(19)26-21(27-22)17-8-4-3-5-9-17/h3-5,8-9,18,29H,6-7,10-16H2,1-2H3,(H,25,30)
• InChIKey: ARHMXARCTDRXRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-2,2-dimethylpropyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(3-hydroxy-2,2-dimethylpropyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• 别名: N-(3-hydroxy-2,2-dimethylpropyl)-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.975237
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7582266
• LogD (pH = 7.4): 4.1429305
• Log P: 4.1509356
• 摩尔折射率: 130.1967 cm^3
• 极化性: 45.94335 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.12
• LOG S: -5.57
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 6