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

• ChemBase编号: 592333
• 分子式: C25H28N6O
• 平均质量: 428.52942
• 单一同位素质量: 428.23245955
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCc2nccnc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCCc1cnccn1
• InChI: InChI=1S/C25H28N6O/c32-25(28-12-11-20-16-26-13-14-27-20)19-8-5-15-31(17-19)24-21-9-4-10-22(21)29-23(30-24)18-6-2-1-3-7-18/h1-3,6-7,13-14,16,19H,4-5,8-12,15,17H2,(H,28,32)
• InChIKey: DXIPOWQZMXKCBN-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-3-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-[2-(pyrazin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-[2-(2-pyrazinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.185397
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9693208
• LogD (pH = 7.4): 3.3537233
• Log P: 3.3617246
• 摩尔折射率: 134.7557 cm^3
• 极化性: 47.599644 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: 3.02
• LOG S: -6.38
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 6