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

• ChemBase编号: 551144
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CCC(C(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)C1CCN(CC1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O/c1-15(2)23-22(27)17-11-13-26(14-12-17)21-18-9-6-10-19(18)24-20(25-21)16-7-4-3-5-8-16/h3-5,7-8,15,17H,6,9-14H2,1-2H3,(H,23,27)
• InChIKey: UHJLQHMYHZWWFE-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-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-isopropyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-4-carboxamide
• 别名: N-isopropyl-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.535007
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.971678
• LogD (pH = 7.4): 4.359747
• Log P: 4.367866
• 摩尔折射率: 119.6011 cm^3
• 极化性: 41.646984 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.8
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3