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

• ChemBase编号: 492332
• 分子式: C26H34N4O2
• 平均质量: 434.57376
• 单一同位素质量: 434.26817635
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NC2CC(OCC2)(C)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C26H34N4O2/c1-26(2)17-20(13-16-32-26)27-25(31)19-11-14-30(15-12-19)24-21-9-6-10-22(21)28-23(29-24)18-7-4-3-5-8-18/h3-5,7-8,19-20H,6,9-17H2,1-2H3,(H,27,31)
• InChIKey: JIMIITVSYONMCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.500306
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6922908
• LogD (pH = 7.4): 4.079149
• Log P: 4.087252
• 摩尔折射率: 137.9662 cm^3
• 极化性: 48.9715 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -6.97
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4