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

• ChemBase编号: 657548
• 分子式: C19H16N4
• 平均质量: 300.35714
• 单一同位素质量: 300.13749653
• SMILES: c1(c(cc(c2cn(cc2)C)nc1N)c1cc(C=C)ccc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)C=C)c1ccn(c1)C
• InChI: InChI=1S/C19H16N4/c1-3-13-5-4-6-14(9-13)16-10-18(15-7-8-23(2)12-15)22-19(21)17(16)11-20/h3-10,12H,1H2,2H3,(H2,21,22)
• InChIKey: HPGHNNHTARGOQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.246778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0970097
• LogD (pH = 7.4): 4.097755
• Log P: 4.0977645
• 摩尔折射率: 93.8788 cm^3
• 极化性: 37.444317 Å^3
• 极化表面积: 67.63 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: 2
• 质子供体: 1
• Log P: 4.1
• LOG S: -5.16
• 极化表面积: 67.63 Å^2
• 可自由旋转的化学键: 3