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

• ChemBase编号: 518462
• 分子式: C24H29N7O
• 平均质量: 431.53336
• 单一同位素质量: 431.24335858
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCc2nnc([nH]2)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C24H29N7O/c1-16-26-21(30-29-16)12-13-25-24(32)18-9-6-14-31(15-18)23-19-10-5-11-20(19)27-22(28-23)17-7-3-2-4-8-17/h2-4,7-8,18H,5-6,9-15H2,1H3,(H,25,32)(H,26,29,30)
• InChIKey: XQUMOFMLCZMTNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• 别名: N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.65664
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4135525
• LogD (pH = 7.4): 2.798276
• Log P: 2.8069308
• 摩尔折射率: 136.5304 cm^3
• 极化性: 47.092068 Å^3
• 极化表面积: 99.69 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: 2
• Log P: 2.33
• LOG S: -6.76
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 6