2-amino-6-[(3,4-dimethoxyphenyl)methyl]-7-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4H,5H,6H-pyrano[3,2-c]pyridine-3-carbonitrile

• ChemBase编号: 210845
• 分子式: C28H29N3O7
• 平均质量: 519.54576
• 单一同位素质量: 519.20055028
• SMILES: c12c(=O)n(c(cc1OC(=C(C2c1cc(c(c(c1)OC)OC)OC)C#N)N)C)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)Cn1c(C)cc2c(c1=O)C(c1cc(OC)c(c(c1)OC)OC)C(=C(O2)N)C#N
• InChI: InChI=1S/C28H29N3O7/c1-15-9-21-25(28(32)31(15)14-16-7-8-19(33-2)20(10-16)34-3)24(18(13-29)27(30)38-21)17-11-22(35-4)26(37-6)23(12-17)36-5/h7-12,24H,14,30H2,1-6H3
• InChIKey: MAKOLYFTLXXTES-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266755
• PubChem CID: 4837099

理论计算性质

• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 2.1923978
• LogD (pH = 7.4): 2.1924984
• Log P: 2.1924996
• 摩尔折射率: 152.2109 cm^3
• 极化性: 53.507202 Å^3
• 极化表面积: 125.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds