2-amino-4-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-7-methyl-5H,7H-furo[3,4-b]pyridine-3-carbonitrile

• ChemBase编号: 409892
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c2c(nc(c1C#N)N)C(OC2)C)c1c(OCC(=C)C)c(OC)ccc1
• Canonical SMILES: COc1cccc(c1OCC(=C)C)c1c(C#N)c(N)nc2c1COC2C
• InChI: InChI=1S/C20H21N3O3/c1-11(2)9-26-19-13(6-5-7-16(19)24-4)17-14(8-21)20(22)23-18-12(3)25-10-15(17)18/h5-7,12H,1,9-10H2,2-4H3,(H2,22,23)
• InChIKey: PLKMLKZURSWDQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-7-methyl-5H,7H-furo[3,4-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-7-methyl-5H,7H-furo[3,4-b]pyridine-3-carbonitrile
• 别名: 2-amino-4-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-7-methyl-5,7-dihydrofuro[3,4-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.019396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9608984
• LogD (pH = 7.4): 2.9609349
• Log P: 2.9609354
• 摩尔折射率: 100.2373 cm^3
• 极化性: 39.155605 Å^3
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -5.14
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5