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

• ChemBase编号: 342538
• 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)NCCc2c[nH]nc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCCc1c[nH]nc1
• InChI: InChI=1S/C24H28N6O/c31-24(25-12-11-17-14-26-27-15-17)19-8-5-13-30(16-19)23-20-9-4-10-21(20)28-22(29-23)18-6-2-1-3-7-18/h1-3,6-7,14-15,19H,4-5,8-13,16H2,(H,25,31)(H,26,27)
• InChIKey: ZDPRDSMVKAZYQT-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-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[2-(1H-pyrazol-4-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.261863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6683311
• LogD (pH = 7.4): 4.0528054
• Log P: 4.0608077
• 摩尔折射率: 133.3347 cm^3
• 极化性: 46.199776 Å^3
• 极化表面积: 86.8 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: 3.34
• LOG S: -6.33
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6