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

• ChemBase编号: 678111
• 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)NCc2cn(nc2)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCc1cnn(c1)C
• InChI: InChI=1S/C24H28N6O/c1-29-15-17(14-26-29)13-25-24(31)19-9-6-12-30(16-19)23-20-10-5-11-21(20)27-22(28-23)18-7-3-2-4-8-18/h2-4,7-8,14-15,19H,5-6,9-13,16H2,1H3,(H,25,31)
• InChIKey: LPFUCUQEGRUNNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• 别名: N-[(1-methyl-1H-pyrazol-4-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: 15.206551
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4301689
• LogD (pH = 7.4): 3.8140996
• Log P: 3.8220947
• 摩尔折射率: 143.7957 cm^3
• 极化性: 46.116894 Å^3
• 极化表面积: 75.94 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: 3.42
• LOG S: -6.62
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5