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

• ChemBase编号: 431018
• 分子式: C24H26N6O
• 平均质量: 414.50284
• 单一同位素质量: 414.21680948
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCc2ncncc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCc1ccncn1
• InChI: InChI=1S/C24H26N6O/c31-24(26-15-19-9-12-25-16-27-19)18-10-13-30(14-11-18)23-20-7-4-8-21(20)28-22(29-23)17-5-2-1-3-6-17/h1-3,5-6,9,12,16,18H,4,7-8,10-11,13-15H2,(H,26,31)
• InChIKey: WZHRWKBRUPZAGM-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-(pyrimidin-4-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(pyrimidin-4-ylmethyl)piperidine-4-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-(4-pyrimidinylmethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.885108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0825891
• LogD (pH = 7.4): 3.470692
• Log P: 3.4788115
• 摩尔折射率: 131.1884 cm^3
• 极化性: 45.759357 Å^3
• 极化表面积: 83.9 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: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -5.72
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5