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

• ChemBase编号: 368442
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCCc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)NCCc1ccco1
• InChI: InChI=1S/C25H28N4O2/c30-25(26-14-13-20-10-6-16-31-20)19-9-5-15-29(17-19)24-21-11-4-12-22(21)27-23(28-24)18-7-2-1-3-8-18/h1-3,6-8,10,16,19H,4-5,9,11-15,17H2,(H,26,30)
• InChIKey: UWMKVZIKSLJTTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.232893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2155657
• LogD (pH = 7.4): 4.6000175
• Log P: 4.6080194
• 摩尔折射率: 132.1486 cm^3
• 极化性: 46.255913 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 4.65
• LOG S: -6.72
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6