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

• ChemBase编号: 427969
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: c1(c(cc(c2cn(cc2)C)nc1N)c1c(OCC=C)cccc1)C#N
• Canonical SMILES: C=CCOc1ccccc1c1cc(nc(c1C#N)N)c1ccn(c1)C
• InChI: InChI=1S/C20H18N4O/c1-3-10-25-19-7-5-4-6-15(19)16-11-18(14-8-9-24(2)13-14)23-20(22)17(16)12-21/h3-9,11,13H,1,10H2,2H3,(H2,22,23)
• InChIKey: WTEGUENWMQMBDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.169416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9343398
• LogD (pH = 7.4): 3.934637
• Log P: 3.934641
• 摩尔折射率: 99.8184 cm^3
• 极化性: 39.828728 Å^3
• 极化表面积: 76.86 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: 1
• Log P: 4.09
• LOG S: -5.37
• 极化表面积: 76.86 Å^2
• 可自由旋转的化学键: 5