6-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-N-(propan-2-yl)pyridazin-3-amine

• ChemBase ID: 553023
• Molecular Formular: C14H16N6
• Molecular Mass: 268.31704
• Monoisotopic Mass: 268.14364454
• SMILES: c12nc(cc(c1cc[nH]2)c1nnc(NC(C)C)cc1)N
• Canonical SMILES: CC(Nc1ccc(nn1)c1cc(N)nc2c1cc[nH]2)C
• InChI: InChI=1S/C14H16N6/c1-8(2)17-13-4-3-11(19-20-13)10-7-12(15)18-14-9(10)5-6-16-14/h3-8H,1-2H3,(H,17,20)(H3,15,16,18)
• InChIKey: LDJFQXATUFXXNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-N-(propan-2-yl)pyridazin-3-amine
• IUPAC Traditional name: 6-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-N-isopropylpyridazin-3-amine
• Synonyms: 4-[6-(isopropylamino)-3-pyridazinyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.825484
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.4683114
• LogD (pH = 7.4): 1.660456
• Log P: 1.663581
• Molar Refractivity: 82.0994 cm^3
• Polarizability: 30.9626 Å^3
• Polar Surface Area: 92.51 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 3
• Log P: 1.88
• LOG S: -2.76
• Polar Surface Area: 92.51 Å^2