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

• ChemBase编号: 571744
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)N1CC(C(=O)NC(C)C)CCC1
• Canonical SMILES: CC(NC(=O)C1CCCN(C1)c1nc(nc2c1CCC2)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O/c1-15(2)23-22(27)17-10-7-13-26(14-17)21-18-11-6-12-19(18)24-20(25-21)16-8-4-3-5-9-16/h3-5,8-9,15,17H,6-7,10-14H2,1-2H3,(H,23,27)
• InChIKey: ADCNQRTYYMECTN-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-3-carboxamide
• IUPAC传统名: N-isopropyl-1-{2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxamide
• 别名: N-isopropyl-1-(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.549949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.121489
• LogD (pH = 7.4): 4.5058055
• Log P: 4.5138054
• 摩尔折射率: 119.4471 cm^3
• 极化性: 41.646973 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: 3.11
• LOG S: -4.51
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4