2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)phenyl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 543468
• 分子式: C19H14N4O
• 平均质量: 314.34066
• 单一同位素质量: 314.11676109
• SMILES: c1(c(nc(cc1c1ccc(C#CCO)cc1)c1[nH]ccc1)N)C#N
• Canonical SMILES: OCC#Cc1ccc(cc1)c1cc(nc(c1C#N)N)c1ccc[nH]1
• InChI: InChI=1S/C19H14N4O/c20-12-16-15(14-7-5-13(6-8-14)3-2-10-24)11-18(23-19(16)21)17-4-1-9-22-17/h1,4-9,11,22,24H,10H2,(H2,21,23)
• InChIKey: WUZYCIPAUZKKBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)phenyl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)phenyl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)phenyl]-6-(1H-pyrrol-2-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.095038
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.7629714
• LogD (pH = 7.4): 2.76387
• Log P: 2.7638817
• 摩尔折射率: 91.6211 cm^3
• 极化性: 37.106262 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.41
• LOG S: -4.67
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 4