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

• ChemBase编号: 399767
• 分子式: C24H32N4O
• 平均质量: 392.53708
• 单一同位素质量: 392.25761166
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)N(CC(C)C)C)CC1
• Canonical SMILES: CC(CN(C(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)C)C
• InChI: InChI=1S/C24H32N4O/c1-17(2)16-27(3)24(29)19-12-14-28(15-13-19)23-20-10-7-11-21(20)25-22(26-23)18-8-5-4-6-9-18/h4-6,8-9,17,19H,7,10-16H2,1-3H3
• InChIKey: UNKZBEFLAVTQMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(2-methylpropyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-methyl-N-(2-methylpropyl)-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• 别名: N-isobutyl-N-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6708517
• LogD (pH = 7.4): 5.0589485
• Log P: 5.067068
• 摩尔折射率: 129.0746 cm^3
• 极化性: 45.335423 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.23
• LOG S: -6.05
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4