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

• ChemBase编号: 446747
• 分子式: C25H30N6O
• 平均质量: 430.5453
• 单一同位素质量: 430.24810961
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCc2nn(c(c2)C)C)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C25H30N6O/c1-17-14-20(29-30(17)2)15-26-25(32)19-10-7-13-31(16-19)24-21-11-6-12-22(21)27-23(28-24)18-8-4-3-5-9-18/h3-5,8-9,14,19H,6-7,10-13,15-16H2,1-2H3,(H,26,32)
• InChIKey: MNGWVANHDYXFQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-[(1,5-dimethylpyrazol-3-yl)methyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• 别名: N-[(1,5-dimethyl-1H-pyrazol-3-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: 14.033417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7455227
• LogD (pH = 7.4): 4.129731
• Log P: 4.13773
• 摩尔折射率: 148.4232 cm^3
• 极化性: 47.8808 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: 3.68
• LOG S: -7.15
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5