2-amino-4-(1H-imidazol-4-yl)-5H,6H,7H-pyrrolo[2,3-h]quinoline-3-carbonitrile

• ChemBase ID: 784705
• Molecular Formular: C15H12N6
• Molecular Mass: 276.29598
• Monoisotopic Mass: 276.11234441
• SMILES: c12nc(c(c(c2CCc2c1cc[nH]2)c1nc[nH]c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c[nH]cn1)CCc1c2cc[nH]1
• InChI: InChI=1S/C15H12N6/c16-5-10-13(12-6-18-7-20-12)9-1-2-11-8(3-4-19-11)14(9)21-15(10)17/h3-4,6-7,19H,1-2H2,(H2,17,21)(H,18,20)
• InChIKey: RRKPJJRUONXJPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(1H-imidazol-4-yl)-5H,6H,7H-pyrrolo[2,3-h]quinoline-3-carbonitrile
• IUPAC Traditional name: 2-amino-4-(1H-imidazol-4-yl)-5H,6H,7H-pyrrolo[2,3-h]quinoline-3-carbonitrile
• Synonyms: 2-amino-4-(1H-imidazol-4-yl)-6,7-dihydro-5H-pyrrolo[2,3-h]quinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.118819
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2988887
• LogD (pH = 7.4): 1.7209486
• Log P: 1.7319771
• Molar Refractivity: 80.1903 cm^3
• Polarizability: 31.655579 Å^3
• Polar Surface Area: 107.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.75
• LOG S: -4.94
• Polar Surface Area: 107.17 Å^2
• Rotatable Bonds: 1