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

• ChemBase编号: 194925
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: c12c(=O)n(c(cc1OC(=C(C2c1cnccc1)C(=O)OCC)N)C)Cc1cnccc1
• Canonical SMILES: CCOC(=O)C1=C(N)Oc2c(C1c1cccnc1)c(=O)n(c(c2)C)Cc1cccnc1
• InChI: InChI=1S/C23H22N4O4/c1-3-30-23(29)20-18(16-7-5-9-26-12-16)19-17(31-21(20)24)10-14(2)27(22(19)28)13-15-6-4-8-25-11-15/h4-12,18H,3,13,24H2,1-2H3
• InChIKey: WIERKHIZSFJAKK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250835
• PubChem CID: 3758199

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.90835696
• LogD (pH = 7.4): 1.0548527
• Log P: 1.056931
• 摩尔折射率: 126.1195 cm^3
• 极化性: 43.696182 Å^3
• 极化表面积: 107.64 Å^2
• 可自由旋转的化学键: 6
• 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