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

• ChemBase编号: 837113
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NCCOC(C)C)CC1
• Canonical SMILES: CC(OCCNC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C24H32N4O2/c1-17(2)30-16-13-25-24(29)19-11-14-28(15-12-19)23-20-9-6-10-21(20)26-22(27-23)18-7-4-3-5-8-18/h3-5,7-8,17,19H,6,9-16H2,1-2H3,(H,25,29)
• InChIKey: GSGBMJCXLHCJFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.540121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8530898
• LogD (pH = 7.4): 4.240687
• Log P: 4.2488003
• 摩尔折射率: 130.6446 cm^3
• 极化性: 46.016514 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.63
• LOG S: -6.54
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6