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

• ChemBase编号: 337223
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(c2c3c(nc(c2C#N)N)c2c(C3)c(O)ccc2)c(nc([nH]1)CC)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1[nH]c(nc1C)CC)Cc1c2cccc1O
• InChI: InChI=1S/C19H17N5O/c1-3-15-22-9(2)17(23-15)16-12-7-11-10(5-4-6-14(11)25)18(12)24-19(21)13(16)8-20/h4-6,25H,3,7H2,1-2H3,(H2,21,24)(H,22,23)
• InChIKey: KCKQRXZKXNKZPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.846521
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6829618
• LogD (pH = 7.4): 2.561611
• Log P: 2.6289868
• 摩尔折射率: 96.6885 cm^3
• 极化性: 38.145386 Å^3
• 极化表面积: 111.61 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: 3.38
• LOG S: -5.3
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 2