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

• ChemBase编号: 404051
• 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)NCc2cn(nc2)CC)CCC1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C25H30N6O/c1-2-31-16-18(15-27-31)14-26-25(32)20-10-7-13-30(17-20)24-21-11-6-12-22(21)28-23(29-24)19-8-4-3-5-9-19/h3-5,8-9,15-16,20H,2,6-7,10-14,17H2,1H3,(H,26,32)
• InChIKey: LANKBWLYQXSCRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-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-ethylpyrazol-4-yl)methyl]-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• 别名: N-[(1-ethyl-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: 15.249992
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7800093
• LogD (pH = 7.4): 4.163884
• Log P: 4.171879
• 摩尔折射率: 148.5443 cm^3
• 极化性: 47.959057 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 3.94
• LOG S: -7.0
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5