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

• ChemBase ID: 819117
• Molecular Formular: C17H16N6
• Molecular Mass: 304.34914
• Monoisotopic Mass: 304.14364454
• SMILES: c12c(c(c3c([nH]nc3C)C)c(c(n1)N)C#N)CCc1c2cc[nH]1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c(C)n[nH]c1C)CCc1c2cc[nH]1
• InChI: InChI=1S/C17H16N6/c1-8-14(9(2)23-22-8)15-11-3-4-13-10(5-6-20-13)16(11)21-17(19)12(15)7-18/h5-6,20H,3-4H2,1-2H3,(H2,19,21)(H,22,23)
• InChIKey: XXIITZFQSKJZLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.868906
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0973914
• LogD (pH = 7.4): 2.099683
• Log P: 2.0997124
• Molar Refractivity: 91.0361 cm^3
• Polarizability: 35.174076 Å^3
• Polar Surface Area: 107.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.4
• LOG S: -5.7
• Polar Surface Area: 107.17 Å^2
• Rotatable Bonds: 1