methyl 2-[1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate

• ChemBase编号: 376140
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1(N2CC(CC(=O)OC)CC2)c(c(ncn1)C)C
• Canonical SMILES: COC(=O)CC1CCN(C1)c1ncnc(c1C)C
• InChI: InChI=1S/C13H19N3O2/c1-9-10(2)14-8-15-13(9)16-5-4-11(7-16)6-12(17)18-3/h8,11H,4-7H2,1-3H3
• InChIKey: GBJZHEFXPCXOPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate
• IUPAC传统名: methyl 2-[1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate
• 别名: methyl [1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9640626
• LogD (pH = 7.4): 1.4270936
• Log P: 1.4380196
• 摩尔折射率: 70.1452 cm^3
• 极化性: 26.149876 Å^3
• 极化表面积: 55.32 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: 1.27
• LOG S: -2.76
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4