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

• ChemBase编号: 699080
• 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)NCCCn2nccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCCCn1cccn1
• InChI: InChI=1S/C25H30N6O/c32-25(26-13-6-16-31-17-7-14-27-31)20-10-5-15-30(18-20)24-21-11-4-12-22(21)28-23(29-24)19-8-2-1-3-9-19/h1-3,7-9,14,17,20H,4-6,10-13,15-16,18H2,(H,26,32)
• InChIKey: PNSXBDSJINPFPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.449396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5720215
• LogD (pH = 7.4): 3.9560406
• Log P: 3.964037
• 摩尔折射率: 148.1375 cm^3
• 极化性: 48.04368 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.96
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7