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

• ChemBase编号: 572387
• 分子式: C25H27N5O
• 平均质量: 413.51478
• 单一同位素质量: 413.22156051
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCc2ccncc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCc1ccncc1
• InChI: InChI=1S/C25H27N5O/c31-25(27-17-18-9-13-26-14-10-18)20-11-15-30(16-12-20)24-21-7-4-8-22(21)28-23(29-24)19-5-2-1-3-6-19/h1-3,5-6,9-10,13-14,20H,4,7-8,11-12,15-17H2,(H,27,31)
• InChIKey: BYGJRAMHCHVDHZ-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-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-(4-pyridinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.150613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5929062
• LogD (pH = 7.4): 4.0899096
• Log P: 4.0996614
• 摩尔折射率: 132.8894 cm^3
• 极化性: 46.656235 Å^3
• 极化表面积: 71.01 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -6.37
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5