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

• ChemBase ID: 837677
• Molecular Formular: C16H14N6
• Molecular Mass: 290.32256
• Monoisotopic Mass: 290.12799448
• SMILES: c12nc(c(c(c3cn(nc3)C)c2CCc2c1cc[nH]2)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnn(c1)C)CCc1c2cc[nH]1
• InChI: InChI=1S/C16H14N6/c1-22-8-9(7-20-22)14-11-2-3-13-10(4-5-19-13)15(11)21-16(18)12(14)6-17/h4-5,7-8,19H,2-3H2,1H3,(H2,18,21)
• InChIKey: KXYBMICMCYQSQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.2765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8921903
• LogD (pH = 7.4): 1.8924536
• Log P: 1.8924569
• Molar Refractivity: 96.5109 cm^3
• Polarizability: 33.409595 Å^3
• Polar Surface Area: 96.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.33
• LOG S: -4.68
• Polar Surface Area: 96.31 Å^2
• Rotatable Bonds: 1