2-amino-4-(4-hydroxy-2-methoxyphenyl)-5H,6H,7H-pyrrolo[2,3-h]quinoline-3-carbonitrile

• ChemBase ID: 632130
• Molecular Formular: C19H16N4O2
• Molecular Mass: 332.35594
• Monoisotopic Mass: 332.12732577
• SMILES: c12c(c(c(c(n1)N)C#N)c1c(cc(cc1)O)OC)CCc1c2cc[nH]1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1OC)O)CCc1c2cc[nH]1
• InChI: InChI=1S/C19H16N4O2/c1-25-16-8-10(24)2-3-12(16)17-13-4-5-15-11(6-7-22-15)18(13)23-19(21)14(17)9-20/h2-3,6-8,22,24H,4-5H2,1H3,(H2,21,23)
• InChIKey: WKUAKXZHSBBAKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.438523
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.0023675
• LogD (pH = 7.4): 2.9655757
• Log P: 3.0033603
• Molar Refractivity: 96.0516 cm^3
• Polarizability: 37.95313 Å^3
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.19
• LOG S: -5.14
• Polar Surface Area: 107.95 Å^2
• Rotatable Bonds: 2