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

• ChemBase编号: 552286
• 分子式: C24H26N6O
• 平均质量: 414.50284
• 单一同位素质量: 414.21680948
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCc2ncncc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCc1ccncn1
• InChI: InChI=1S/C24H26N6O/c31-24(26-14-19-11-12-25-16-27-19)18-8-5-13-30(15-18)23-20-9-4-10-21(20)28-22(29-23)17-6-2-1-3-7-17/h1-3,6-7,11-12,16,18H,4-5,8-10,13-15H2,(H,26,31)
• InChIKey: FMFCLDDBOYHIKS-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-3-carboxamide
• IUPAC传统名: 1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
• 别名: 1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-(4-pyrimidinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.853796
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2324002
• LogD (pH = 7.4): 3.6167505
• Log P: 3.624751
• 摩尔折射率: 131.0344 cm^3
• 极化性: 45.759342 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: 2.85
• LOG S: -5.78
• 极化表面积: 83.9 Å^2
• 可自由旋转的化学键: 5