3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-6-(4-methylpiperazin-1-yl)pyridazine

• ChemBase ID: 562222
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: c12c(ccn1C)c(c1nnc(N3CCN(CC3)C)cc1)ccn2
• Canonical SMILES: CN1CCN(CC1)c1ccc(nn1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C17H20N6/c1-21-9-11-23(12-10-21)16-4-3-15(19-20-16)13-5-7-18-17-14(13)6-8-22(17)2/h3-8H,9-12H2,1-2H3
• InChIKey: MHJLLENTZMLBTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-6-(4-methylpiperazin-1-yl)pyridazine
• IUPAC Traditional name: 3-(4-methylpiperazin-1-yl)-6-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyridazine
• Synonyms: 1-methyl-4-[6-(4-methylpiperazin-1-yl)pyridazin-3-yl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.5499414
• Log P: 1.8307278
• Molar Refractivity: 93.0997 cm^3
• Polarizability: 36.082348 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.02737651

供应商提供(Chembridge)

• Log P: 1.78
• LOG S: -1.96
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0