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

• ChemBase编号: 712796
• 分子式: C19H13N3O2
• 平均质量: 315.32542
• 单一同位素质量: 315.10077667
• SMILES: c12c(c(c(c(n1)N)C#N)c1ccc(cc1)O)Cc1c2cccc1O
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)O)Cc1c2cccc1O
• InChI: InChI=1S/C19H13N3O2/c20-9-15-17(10-4-6-11(23)7-5-10)14-8-13-12(2-1-3-16(13)24)18(14)22-19(15)21/h1-7,23-24H,8H2,(H2,21,22)
• InChIKey: POZBMIMBTONEGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.5284195
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.5670595
• LogD (pH = 7.4): 3.5373666
• Log P: 3.5689197
• 摩尔折射率: 92.178 cm^3
• 极化性: 36.58693 Å^3
• 极化表面积: 103.16 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: 4
• 质子供体: 3
• Log P: 3.26
• LOG S: -5.08
• 极化表面积: 103.16 Å^2
• 可自由旋转的化学键: 1