2-amino-4-(4-hydroxy-3-methylphenyl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 759732
• 分子式: C17H14N4O
• 平均质量: 290.31926
• 单一同位素质量: 290.11676109
• SMILES: c1(c(cc(nc1N)c1[nH]ccc1)c1cc(c(cc1)O)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)C)O)c1ccc[nH]1
• InChI: InChI=1S/C17H14N4O/c1-10-7-11(4-5-16(10)22)12-8-15(14-3-2-6-20-14)21-17(19)13(12)9-18/h2-8,20,22H,1H3,(H2,19,21)
• InChIKey: XMGQYQJIHRTJJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-hydroxy-3-methylphenyl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4-hydroxy-3-methylphenyl)-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(4-hydroxy-3-methylphenyl)-6-(1H-pyrrol-2-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.172971
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.266102
• LogD (pH = 7.4): 3.2600083
• Log P: 3.2672436
• 摩尔折射率: 86.1954 cm^3
• 极化性: 34.43466 Å^3
• 极化表面积: 98.72 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: 3
• 质子供体: 3
• Log P: 2.99
• LOG S: -3.56
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 2