1-(5,6-dimethylpyrimidin-4-yl)-N,N-diethylpyrrolidin-3-amine

• ChemBase编号: 632884
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: c1(N2CC(CC2)N(CC)CC)c(c(ncn1)C)C
• Canonical SMILES: CCN(C1CCN(C1)c1ncnc(c1C)C)CC
• InChI: InChI=1S/C14H24N4/c1-5-17(6-2)13-7-8-18(9-13)14-11(3)12(4)15-10-16-14/h10,13H,5-9H2,1-4H3
• InChIKey: GHBLWVRCRZGVKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5,6-dimethylpyrimidin-4-yl)-N,N-diethylpyrrolidin-3-amine
• IUPAC传统名: 1-(5,6-dimethylpyrimidin-4-yl)-N,N-diethylpyrrolidin-3-amine
• 别名: 1-(5,6-dimethylpyrimidin-4-yl)-N,N-diethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.76351
• LogD (pH = 7.4): -0.1604414
• Log P: 2.0774908
• 摩尔折射率: 77.18 cm^3
• 极化性: 28.734623 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -1.88
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4