4-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one

• ChemBase编号: 385586
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: C1(C(=O)N2CCN(c3c(c(ncn3)C)C)CC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)N1CCN(CC1)c1ncnc(c1C)C
• InChI: InChI=1S/C21H26N6O2/c1-15-16(2)23-14-24-20(15)25-6-8-26(9-7-25)21(29)18-10-19(28)27(13-18)12-17-4-3-5-22-11-17/h3-5,11,14,18H,6-10,12-13H2,1-2H3
• InChIKey: OYQCNJPBWMTSSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]-1-(pyridin-3-ylmethyl)pyrrolidin-2-one
• 别名: 4-{[4-(5,6-dimethyl-4-pyrimidinyl)-1-piperazinyl]carbonyl}-1-(3-pyridinylmethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.30923206
• LogD (pH = 7.4): 0.21246506
• Log P: 0.22390747
• 摩尔折射率: 110.4709 cm^3
• 极化性: 41.29602 Å^3
• 极化表面积: 82.53 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: 5
• 质子供体: 0
• Log P: -0.46
• LOG S: -1.69
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4