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

• ChemBase编号: 704235
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(c(c(nc(c2cn(cc2)C)c1)N)C#N)c1c(c(OC)ccc1)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1OC)OC)c1ccn(c1)C
• InChI: InChI=1S/C19H18N4O2/c1-23-8-7-12(11-23)16-9-14(15(10-20)19(21)22-16)13-5-4-6-17(24-2)18(13)25-3/h4-9,11H,1-3H3,(H2,21,22)
• InChIKey: YLYRTQVVFSCLFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.159143
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0454707
• LogD (pH = 7.4): 3.0457168
• Log P: 3.0457199
• 摩尔折射率: 97.1189 cm^3
• 极化性: 38.84918 Å^3
• 极化表面积: 86.09 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: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.42
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 4