4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one

• ChemBase编号: 761589
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: c1(N2CCN(C(=O)C3CN(C(=O)C3)CC(C)C)CC2)nc(cc(n1)C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N1CCN(CC1)c1nc(C)cc(n1)C)C
• InChI: InChI=1S/C19H29N5O2/c1-13(2)11-24-12-16(10-17(24)25)18(26)22-5-7-23(8-6-22)19-20-14(3)9-15(4)21-19/h9,13,16H,5-8,10-12H2,1-4H3
• InChIKey: AYOHBODPDKPYPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
• 别名: 4-{[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]carbonyl}-1-isobutylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5522126
• LogD (pH = 7.4): 0.6620848
• Log P: 0.6636872
• 摩尔折射率: 100.9422 cm^3
• 极化性: 38.129063 Å^3
• 极化表面积: 69.64 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: 0
• Log P: 2.12
• LOG S: -3.63
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4