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

• ChemBase编号: 409467
• 分子式: C24H28N6O
• 平均质量: 416.51872
• 单一同位素质量: 416.23245955
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCc2nc(c[nH]2)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCc1[nH]cc(n1)C
• InChI: InChI=1S/C24H28N6O/c1-16-13-25-21(27-16)14-26-24(31)18-9-6-12-30(15-18)23-19-10-5-11-20(19)28-22(29-23)17-7-3-2-4-8-17/h2-4,7-8,13,18H,5-6,9-12,14-15H2,1H3,(H,25,27)(H,26,31)
• InChIKey: QJRCEVOCUMICFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.311047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6524613
• LogD (pH = 7.4): 3.662908
• Log P: 3.6905553
• 摩尔折射率: 131.7656 cm^3
• 极化性: 46.129417 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 3.4
• LOG S: -6.28
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 5