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

• ChemBase编号: 194658
• 分子式: C26H27N3O6
• 平均质量: 477.50908
• 单一同位素质量: 477.1899856
• SMILES: c12c(=O)n(c(cc1OC(=C(C2c1cnccc1)C(=O)OC)N)C)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)C1=C(N)Oc2c(C1c1cccnc1)c(=O)n(c(c2)C)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H27N3O6/c1-15-12-20-22(21(17-6-5-10-28-14-17)23(24(27)35-20)26(31)34-4)25(30)29(15)11-9-16-7-8-18(32-2)19(13-16)33-3/h5-8,10,12-14,21H,9,11,27H2,1-4H3
• InChIKey: HDVUXEALZVRZES-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250568
• PubChem CID: 3739245

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8144075
• LogD (pH = 7.4): 1.8900392
• Log P: 1.8911141
• 摩尔折射率: 141.2092 cm^3
• 极化性: 49.64544 Å^3
• 极化表面积: 113.21 Å^2
• 可自由旋转的化学键: 8
• 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