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-carbonitrile

• ChemBase编号: 194762
• 分子式: C25H24N4O4
• 平均质量: 444.48246
• 单一同位素质量: 444.17975527
• SMILES: c12c(=O)n(c(cc1OC(=C(C2c1cnccc1)C#N)N)C)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: N#CC1=C(N)Oc2c(C1c1cccnc1)c(=O)n(c(c2)C)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H24N4O4/c1-15-11-21-23(22(17-5-4-9-28-14-17)18(13-26)24(27)33-21)25(30)29(15)10-8-16-6-7-19(31-2)20(12-16)32-3/h4-7,9,11-12,14,22H,8,10,27H2,1-3H3
• InChIKey: LPWFPWJAWBWBCW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250672
• PubChem CID: 3840465

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6614532
• LogD (pH = 7.4): 1.7354499
• Log P: 1.7365023
• 摩尔折射率: 135.4194 cm^3
• 极化性: 46.863495 Å^3
• 极化表面积: 110.7 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