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

• ChemBase ID: 657548
• Molecular Formular: C19H16N4
• Molecular Mass: 300.35714
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(3-ethenylphenyl)-6-(1-methyl-1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(3-ethenylphenyl)-6-(1-methylpyrrol-3-yl)pyridine-3-carbonitrile
• Synonyms: 2-amino-6-(1-methyl-1H-pyrrol-3-yl)-4-(3-vinylphenyl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.246778
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0970097
• LogD (pH = 7.4): 4.097755
• Log P: 4.0977645
• Molar Refractivity: 93.8788 cm^3
• Polarizability: 37.444317 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.1
• LOG S: -5.16
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 3