4-{2-amino-3-cyano-5H,6H,7H-pyrrolo[2,3-h]quinolin-4-yl}-1-methyl-1H-pyrrole-2-carbonitrile

• ChemBase ID: 715807
• Molecular Formular: C18H14N6
• Molecular Mass: 314.34396
• Monoisotopic Mass: 314.12799448
• SMILES: c12nc(c(c(c3cn(c(c3)C#N)C)c2CCc2c1cc[nH]2)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cn(c(c1)C#N)C)CCc1c2cc[nH]1
• InChI: InChI=1S/C18H14N6/c1-24-9-10(6-11(24)7-19)16-13-2-3-15-12(4-5-22-15)17(13)23-18(21)14(16)8-20/h4-6,9,22H,2-3H2,1H3,(H2,21,23)
• InChIKey: BPODHMLTOOPCDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-amino-3-cyano-5H,6H,7H-pyrrolo[2,3-h]quinolin-4-yl}-1-methyl-1H-pyrrole-2-carbonitrile
• IUPAC Traditional name: 4-{2-amino-3-cyano-5H,6H,7H-pyrrolo[2,3-h]quinolin-4-yl}-1-methylpyrrole-2-carbonitrile
• Synonyms: 2-amino-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)-6,7-dihydro-5H-pyrrolo[2,3-h]quinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.278135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.54377
• LogD (pH = 7.4): 2.5442483
• Log P: 2.5442543
• Molar Refractivity: 92.8621 cm^3
• Polarizability: 36.145237 Å^3
• Polar Surface Area: 107.21 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: 3.37
• LOG S: -5.75
• Polar Surface Area: 107.21 Å^2
• Rotatable Bonds: 1