methyl 2-amino-6,7-dimethyl-5-oxo-4-(pyridin-3-yl)-4H,5H,6H-pyrano[3,2-c]pyridine-3-carboxylate

• ChemBase编号: 210122
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c12c(=O)n(c(cc1OC(=C(C2c1cnccc1)C(=O)OC)N)C)C
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1cccnc1)c(=O)n(c(c2)C)C
• InChI: InChI=1S/C17H17N3O4/c1-9-7-11-13(16(21)20(9)2)12(10-5-4-6-19-8-10)14(15(18)24-11)17(22)23-3/h4-8,12H,18H2,1-3H3
• InChIKey: UVPQERDMMAJCKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-amino-6,7-dimethyl-5-oxo-4-(pyridin-3-yl)-4H,5H,6H-pyrano[3,2-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-amino-6,7-dimethyl-5-oxo-4-(pyridin-3-yl)-4H-pyrano[3,2-c]pyridine-3-carboxylate

登记号

• PubChem SID: 164266032
• PubChem CID: 5038810

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.11661569
• LogD (pH = 7.4): 0.19224747
• Log P: 0.19332238
• 摩尔折射率: 98.9152 cm^3
• 极化性: 33.18452 Å^3
• 极化表面积: 94.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds