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

• ChemBase编号: 329118
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NC(C(C)C)CO)CC1
• Canonical SMILES: OCC(C(C)C)NC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H32N4O2/c1-16(2)21(15-29)26-24(30)18-11-13-28(14-12-18)23-19-9-6-10-20(19)25-22(27-23)17-7-4-3-5-8-17/h3-5,7-8,16,18,21,29H,6,9-15H2,1-2H3,(H,26,30)
• InChIKey: ZPZGISPKRDGQKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.923643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8041089
• LogD (pH = 7.4): 4.192128
• Log P: 4.2002463
• 摩尔折射率: 130.1404 cm^3
• 极化性: 45.943367 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: 3.41
• LOG S: -5.62
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5