2-amino-4-[2-(prop-2-en-1-yloxy)phenyl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 415181
• 分子式: C19H16N4O
• 平均质量: 316.35654
• 单一同位素质量: 316.13241115
• SMILES: c1(c(cc(nc1N)c1[nH]ccc1)c1c(OCC=C)cccc1)C#N
• Canonical SMILES: C=CCOc1ccccc1c1cc(nc(c1C#N)N)c1[nH]ccc1
• InChI: InChI=1S/C19H16N4O/c1-2-10-24-18-8-4-3-6-13(18)14-11-17(16-7-5-9-22-16)23-19(21)15(14)12-20/h2-9,11,22H,1,10H2,(H2,21,23)
• InChIKey: PZXWMNHJXCQFGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.423634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6306562
• LogD (pH = 7.4): 3.6309621
• Log P: 3.630966
• 摩尔折射率: 94.7992 cm^3
• 极化性: 38.059277 Å^3
• 极化表面积: 87.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.78
• LOG S: -5.0
• 极化表面积: 87.72 Å^2
• 可自由旋转的化学键: 5