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

• ChemBase ID: 516537
• Molecular Formular: C17H14N4O2
• Molecular Mass: 306.31866
• Monoisotopic Mass: 306.11167571
• SMILES: c12nc(c(c(c2CCc2c1cc[nH]2)c1oc(cc1)CO)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(o1)CO)CCc1c2cc[nH]1
• InChI: InChI=1S/C17H14N4O2/c18-7-12-15(14-4-1-9(8-22)23-14)11-2-3-13-10(5-6-20-13)16(11)21-17(12)19/h1,4-6,20,22H,2-3,8H2,(H2,19,21)
• InChIKey: NFLJIEFWSFSWOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.744008
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6774442
• LogD (pH = 7.4): 1.677494
• Log P: 1.6774949
• Molar Refractivity: 86.6918 cm^3
• Polarizability: 34.144028 Å^3
• Polar Surface Area: 111.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.31
• LOG S: -4.78
• Polar Surface Area: 111.86 Å^2
• Rotatable Bonds: 2