2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(4-hydroxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 648357
• 分子式: C19H15N5O
• 平均质量: 329.3553
• 单一同位素质量: 329.12766013
• SMILES: c1(c2c(c(nc(c2)c2ccc(cc2)O)N)C#N)cn(c(c1)C#N)CC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(n(c1)CC)C#N)c1ccc(cc1)O
• InChI: InChI=1S/C19H15N5O/c1-2-24-11-13(7-14(24)9-20)16-8-18(23-19(22)17(16)10-21)12-3-5-15(25)6-4-12/h3-8,11,25H,2H2,1H3,(H2,22,23)
• InChIKey: WHRLBAHDPIIYQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(4-hydroxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-cyano-1-ethylpyrrol-3-yl)-6-(4-hydroxyphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(4-hydroxyphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.748805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1892421
• LogD (pH = 7.4): 3.1714811
• Log P: 3.1904023
• 摩尔折射率: 96.5211 cm^3
• 极化性: 38.089348 Å^3
• 极化表面积: 111.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.57
• LOG S: -4.34
• 极化表面积: 111.65 Å^2
• 可自由旋转的化学键: 3