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

• ChemBase编号: 848114
• 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)NCC(CC)C)CC1
• Canonical SMILES: CCC(CNC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C24H32N4O/c1-3-17(2)16-25-24(29)19-12-14-28(15-13-19)23-20-10-7-11-21(20)26-22(27-23)18-8-5-4-6-9-18/h4-6,8-9,17,19H,3,7,10-16H2,1-2H3,(H,25,29)
• InChIKey: DKGADQRSVGLMMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.713689
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.855732
• LogD (pH = 7.4): 5.2436037
• Log P: 5.2517204
• 摩尔折射率: 128.7789 cm^3
• 极化性: 45.335423 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.48
• LOG S: -6.41
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5