2-amino-4-(4-hydroxy-3-methoxyphenyl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase编号: 399569
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: c1(c(c2c(nc1N)CCOC2)c1cc(c(cc1)O)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)OC)O)COCC2
• InChI: InChI=1S/C16H15N3O3/c1-21-14-6-9(2-3-13(14)20)15-10(7-17)16(18)19-12-4-5-22-8-11(12)15/h2-3,6,20H,4-5,8H2,1H3,(H2,18,19)
• InChIKey: ZLFVYNHCWGIPOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-hydroxy-3-methoxyphenyl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4-hydroxy-3-methoxyphenyl)-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• 别名: 2-amino-4-(4-hydroxy-3-methoxyphenyl)-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.773106
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5032934
• LogD (pH = 7.4): 1.4907242
• Log P: 1.5086786
• 摩尔折射率: 82.5158 cm^3
• 极化性: 31.876524 Å^3
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.87
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 2