2-amino-4-(3-hydroxyphenyl)-6-(1-methyl-1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 633626
• 分子式: C17H14N4O
• 平均质量: 290.31926
• 单一同位素质量: 290.11676109
• SMILES: c1(c(cc(c2cn(cc2)C)nc1N)c1cc(O)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)O)c1ccn(c1)C
• InChI: InChI=1S/C17H14N4O/c1-21-6-5-12(10-21)16-8-14(15(9-18)17(19)20-16)11-3-2-4-13(22)7-11/h2-8,10,22H,1H3,(H2,19,20)
• InChIKey: KRUTXAGCZYTSJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.36883
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0567868
• LogD (pH = 7.4): 3.0528758
• Log P: 3.057497
• 摩尔折射率: 86.1734 cm^3
• 极化性: 34.440937 Å^3
• 极化表面积: 87.86 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: 2
• Log P: 2.87
• LOG S: -3.45
• 极化表面积: 87.86 Å^2
• 可自由旋转的化学键: 2