methyl 1-[2-(dimethylamino)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylate

• ChemBase编号: 191385
• 分子式: C11H16N2O3
• 平均质量: 224.25634
• 单一同位素质量: 224.11609238
• SMILES: c1(cn(c(=O)cc1)CCN(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(=O)n(c1)CCN(C)C
• InChI: InChI=1S/C11H16N2O3/c1-12(2)6-7-13-8-9(11(15)16-3)4-5-10(13)14/h4-5,8H,6-7H2,1-3H3
• InChIKey: SSXKSOXUQFZCIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-(dimethylamino)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxylate
• IUPAC传统名: methyl 1-[2-(dimethylamino)ethyl]-6-oxopyridine-3-carboxylate

登记号

• PubChem SID: 164247295
• PubChem CID: 905617

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.6675098
• LogD (pH = 7.4): -0.89737636
• Log P: 0.07346375
• 摩尔折射率: 61.7294 cm^3
• 极化性: 23.300692 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds