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

• ChemBase编号: 377751
• 分子式: C25H28N6O
• 平均质量: 428.52942
• 单一同位素质量: 428.23245955
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCCc2nccnc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCCc1cnccn1
• InChI: InChI=1S/C25H28N6O/c32-25(28-12-9-20-17-26-13-14-27-20)19-10-15-31(16-11-19)24-21-7-4-8-22(21)29-23(30-24)18-5-2-1-3-6-18/h1-3,5-6,13-14,17,19H,4,7-12,15-16H2,(H,28,32)
• InChIKey: YJPGHNAVEZHMHD-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-(pyrazin-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-[2-(pyrazin-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[2-(2-pyrazinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.146685
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8195105
• LogD (pH = 7.4): 3.2076647
• Log P: 3.215785
• 摩尔折射率: 134.9097 cm^3
• 极化性: 47.59966 Å^3
• 极化表面积: 83.9 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: 2.14
• LOG S: -6.14
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 6