1-(2,2-dimethylpropyl)-4-({[4-(pyrimidin-2-yloxy)phenyl]methyl}amino)pyrrolidin-2-one

• ChemBase编号: 729468
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CC(C1)NCc1ccc(Oc2ncccn2)cc1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NCc1ccc(cc1)Oc1ncccn1
• InChI: InChI=1S/C20H26N4O2/c1-20(2,3)14-24-13-16(11-18(24)25)23-12-15-5-7-17(8-6-15)26-19-21-9-4-10-22-19/h4-10,16,23H,11-14H2,1-3H3
• InChIKey: JGDLPFSIJISJQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,2-dimethylpropyl)-4-({[4-(pyrimidin-2-yloxy)phenyl]methyl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-(2,2-dimethylpropyl)-4-({[4-(pyrimidin-2-yloxy)phenyl]methyl}amino)pyrrolidin-2-one
• 别名: 1-(2,2-dimethylpropyl)-4-{[4-(2-pyrimidinyloxy)benzyl]amino}-2-pyrrolidinone

理论计算性质

JChem

• Log P: 2.6531093
• 摩尔折射率: 100.4002 cm^3
• 极化性: 39.29055 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12751667
• LogD (pH = 7.4): 1.5559632

Provided by Chembridge

• Log P: 3.38
• LOG S: -2.23
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1