2-amino-6-hydroxy-4-(4-hydroxy-2-methoxyphenyl)-5H-indeno[1,2-b]pyridine-3-carbonitrile

• ChemBase编号: 587517
• 分子式: C20H15N3O3
• 平均质量: 345.3514
• 单一同位素质量: 345.11134136
• SMILES: c12c(c(c(c(n1)N)C#N)c1c(cc(cc1)O)OC)Cc1c2cccc1O
• Canonical SMILES: COc1cc(O)ccc1c1c(C#N)c(N)nc2c1Cc1c2cccc1O
• InChI: InChI=1S/C20H15N3O3/c1-26-17-7-10(24)5-6-12(17)18-14-8-13-11(3-2-4-16(13)25)19(14)23-20(22)15(18)9-21/h2-7,24-25H,8H2,1H3,(H2,22,23)
• InChIKey: KKHSWJWTPJXTQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-hydroxy-4-(4-hydroxy-2-methoxyphenyl)-5H-indeno[1,2-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-hydroxy-4-(4-hydroxy-2-methoxyphenyl)-5H-indeno[1,2-b]pyridine-3-carbonitrile
• 别名: 2-amino-6-hydroxy-4-(4-hydroxy-2-methoxyphenyl)-5H-indeno[1,2-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.284121
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.4099624
• LogD (pH = 7.4): 3.356967
• Log P: 3.4112484
• 摩尔折射率: 98.6412 cm^3
• 极化性: 39.080753 Å^3
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.05
• LOG S: -5.12
• 极化表面积: 112.39 Å^2
• 可自由旋转的化学键: 2