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

• ChemBase编号: 475386
• 分子式: C23H26N6O2
• 平均质量: 418.49154
• 单一同位素质量: 418.2117241
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCc2nnc(o2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NCc1nnc(o1)C
• InChI: InChI=1S/C23H26N6O2/c1-15-27-28-20(31-15)14-24-23(30)17-10-12-29(13-11-17)22-18-8-5-9-19(18)25-21(26-22)16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3,(H,24,30)
• InChIKey: NACNOXIJSURTRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.520628
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2294064
• LogD (pH = 7.4): 2.6181474
• Log P: 2.6262782
• 摩尔折射率: 129.7396 cm^3
• 极化性: 44.431454 Å^3
• 极化表面积: 97.04 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: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -5.89
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5