4-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-3-methyl-1-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 526643
• Molecular Formular: C17H16N6
• Molecular Mass: 304.34914
• Monoisotopic Mass: 304.14364454
• SMILES: c1(c(n(nc1C)c1ccccc1)N)c1c2c(nc(c1)N)[nH]cc2
• Canonical SMILES: Nc1cc(c2c(n1)[nH]cc2)c1c(C)nn(c1N)c1ccccc1
• InChI: InChI=1S/C17H16N6/c1-10-15(13-9-14(18)21-17-12(13)7-8-20-17)16(19)23(22-10)11-5-3-2-4-6-11/h2-9H,19H2,1H3,(H3,18,20,21)
• InChIKey: PKHYDLSDWHIXRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-3-methyl-1-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-5-methyl-2-phenylpyrazol-3-amine
• Synonyms: 4-(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.97
• Polar Surface Area: 98.54 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 3
• Log P: 2.99

JChem

• Molar Refractivity: 91.9972 cm^3
• Polarizability: 36.09848 Å^3
• Polar Surface Area: 98.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.991461
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7750328
• LogD (pH = 7.4): 2.1055613
• Log P: 2.112108