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

• ChemBase编号: 533058
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(N2CCN(C(=O)C3CN(C(=O)C3)CC=C)CC2)nc(cc(n1)C)C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCN(CC1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C18H25N5O2/c1-4-5-23-12-15(11-16(23)24)17(25)21-6-8-22(9-7-21)18-19-13(2)10-14(3)20-18/h4,10,15H,1,5-9,11-12H2,2-3H3
• InChIKey: WDBOQJBPICPGJI-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-(prop-2-en-1-yl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-1-(prop-2-en-1-yl)pyrrolidin-2-one
• 别名: 1-allyl-4-{[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.039159298
• LogD (pH = 7.4): 0.14903148
• Log P: 0.15063387
• 摩尔折射率: 96.3607 cm^3
• 极化性: 36.04785 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: 1.26
• LOG S: -2.78
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4