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

• ChemBase编号: 483029
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NCC(OC)(C)C)CCC1
• Canonical SMILES: COC(CNC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)(C)C
• InChI: InChI=1S/C24H32N4O2/c1-24(2,30-3)16-25-23(29)18-11-8-14-28(15-18)22-19-12-7-13-20(19)26-21(27-22)17-9-5-4-6-10-17/h4-6,9-10,18H,7-8,11-16H2,1-3H3,(H,25,29)
• InChIKey: XEUBYHVPRPTZQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.530065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8090484
• LogD (pH = 7.4): 4.1919146
• Log P: 4.1998963
• 摩尔折射率: 130.3802 cm^3
• 极化性: 46.0165 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.38
• LOG S: -6.1
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5