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

• ChemBase编号: 770702
• 分子式: C22H14N4O
• 平均质量: 350.37276
• 单一同位素质量: 350.11676109
• SMILES: c12c(c(c(c(n1)N)C#N)c1c3c(cncc3)ccc1)Cc1c2cccc1O
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc3c1ccnc3)Cc1c2cccc1O
• InChI: InChI=1S/C22H14N4O/c23-10-18-20(14-4-1-3-12-11-25-8-7-13(12)14)17-9-16-15(5-2-6-19(16)27)21(17)26-22(18)24/h1-8,11,27H,9H2,(H2,24,26)
• InChIKey: DQWZGCOCFVEXPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.797515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5574968
• LogD (pH = 7.4): 3.6260777
• Log P: 3.6442895
• 摩尔折射率: 104.4904 cm^3
• 极化性: 42.70525 Å^3
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.78
• LOG S: -5.78
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 1