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

• ChemBase ID: 733205
• Molecular Formular: C18H14N4O
• Molecular Mass: 302.32996
• Monoisotopic Mass: 302.11676109
• SMILES: c12nc(c(c(c2CCc2c1cc[nH]2)c1cc(O)ccc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cccc(c1)O)CCc1c2cc[nH]1
• InChI: InChI=1S/C18H14N4O/c19-9-14-16(10-2-1-3-11(23)8-10)13-4-5-15-12(6-7-21-15)17(13)22-18(14)20/h1-3,6-8,21,23H,4-5H2,(H2,20,22)
• InChIKey: TWGZQHIXTPSRHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.365432
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1601548
• LogD (pH = 7.4): 3.156372
• Log P: 3.1610315
• Molar Refractivity: 89.5884 cm^3
• Polarizability: 35.465252 Å^3
• Polar Surface Area: 98.72 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: 3.44
• LOG S: -5.14
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 1