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

• ChemBase编号: 493703
• 分子式: C24H28N6O
• 平均质量: 416.51872
• 单一同位素质量: 416.23245955
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCn2nccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCCn1cccn1
• InChI: InChI=1S/C24H28N6O/c31-24(25-13-16-30-15-6-12-26-30)19-9-5-14-29(17-19)23-20-10-4-11-21(20)27-22(28-23)18-7-2-1-3-8-18/h1-3,6-8,12,15,19H,4-5,9-11,13-14,16-17H2,(H,25,31)
• InChIKey: QJFLHGWTNZYMND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.344279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4990647
• LogD (pH = 7.4): 3.8829863
• Log P: 3.8909814
• 摩尔折射率: 143.2721 cm^3
• 极化性: 46.20114 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 3.95
• LOG S: -6.54
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6