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

• ChemBase编号: 860557
• 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)NCCCn2cncc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCCCn1cncc1
• InChI: InChI=1S/C25H30N6O/c32-25(27-12-6-14-30-16-13-26-18-30)20-9-5-15-31(17-20)24-21-10-4-11-22(21)28-23(29-24)19-7-2-1-3-8-19/h1-3,7-8,13,16,18,20H,4-6,9-12,14-15,17H2,(H,27,32)
• InChIKey: GWWKBGOYWRABIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4850235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6293478
• LogD (pH = 7.4): 3.587055
• Log P: 3.6711075
• 摩尔折射率: 137.0856 cm^3
• 极化性: 48.049614 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: 3.77
• LOG S: -6.7
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7