1-(2,2-dimethylpropyl)-4-({2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)pyrrolidin-2-one

• ChemBase编号: 470849
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(nc(nc2c1CCC2)c1ccccc1)NC1CC(=O)N(C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)Nc1nc(nc2c1CCC2)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-22(2,3)14-26-13-16(12-19(26)27)23-21-17-10-7-11-18(17)24-20(25-21)15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3,(H,23,24,25)
• InChIKey: GWJUVNMVHXTPPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-4-({2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-4-({2-phenyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}amino)pyrrolidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-4-[(2-phenyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.991879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.95927
• LogD (pH = 7.4): 4.390018
• Log P: 4.399573
• 摩尔折射率: 119.3412 cm^3
• 极化性: 41.64734 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.8
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5