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

• ChemBase编号: 669101
• 分子式: C24H28N6O2
• 平均质量: 432.51812
• 单一同位素质量: 432.22737417
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N(Cc2nonc2C)C)CC1
• Canonical SMILES: O=C(N(Cc1nonc1C)C)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C24H28N6O2/c1-16-21(28-32-27-16)15-29(2)24(31)18-11-13-30(14-12-18)23-19-9-6-10-20(19)25-22(26-23)17-7-4-3-5-8-17/h3-5,7-8,18H,6,9-15H2,1-2H3
• InChIKey: OOUYIZMOWIVZLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2776973
• LogD (pH = 7.4): 3.6671624
• Log P: 3.6752994
• 摩尔折射率: 134.3829 cm^3
• 极化性: 46.273823 Å^3
• 极化表面积: 88.25 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: 0
• Log P: 2.78
• LOG S: -5.21
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 5