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

• ChemBase编号: 831891
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCC(C)C)CCC1
• Canonical SMILES: CC(CNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C23H30N4O/c1-16(2)14-24-23(28)18-10-7-13-27(15-18)22-19-11-6-12-20(19)25-21(26-22)17-8-4-3-5-9-17/h3-5,8-9,16,18H,6-7,10-15H2,1-2H3,(H,24,28)
• InChIKey: UNAMXVIHBQYCTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.681561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5851493
• LogD (pH = 7.4): 4.969421
• Log P: 4.977421
• 摩尔折射率: 124.0239 cm^3
• 极化性: 43.491077 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.83
• LOG S: -6.2
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4