methyl 2-[1-(5-acetyl-4-methylpyrimidin-2-yl)pyrrolidin-3-yl]acetate

• ChemBase编号: 581548
• 分子式: C14H19N3O3
• 平均质量: 277.31896
• 单一同位素质量: 277.14264148
• SMILES: c1(nc(c(cn1)C(=O)C)C)N1CC(CC(=O)OC)CC1
• Canonical SMILES: COC(=O)CC1CCN(C1)c1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C14H19N3O3/c1-9-12(10(2)18)7-15-14(16-9)17-5-4-11(8-17)6-13(19)20-3/h7,11H,4-6,8H2,1-3H3
• InChIKey: SZEHOLKPMLWZPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.755575
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.56523985
• LogD (pH = 7.4): 0.56655747
• Log P: 0.5665743
• 摩尔折射率: 75.1393 cm^3
• 极化性: 28.15613 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.96
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 5