N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase ID: 789237
• Molecular Formular: C20H26N8
• Molecular Mass: 378.47404
• Monoisotopic Mass: 378.22804287
• SMILES: c1(c2nnc(NCc3c(N4CCN(CCC4)C)nccc3)cc2)n(ccn1)C
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNc1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C20H26N8/c1-26-10-4-11-28(14-13-26)19-16(5-3-8-21-19)15-23-18-7-6-17(24-25-18)20-22-9-12-27(20)2/h3,5-9,12H,4,10-11,13-15H2,1-2H3,(H,23,25)
• InChIKey: VWLZVUJECIBMLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC Traditional name: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• Synonyms: N-{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.979862
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.4448451
• LogD (pH = 7.4): 0.40949467
• Log P: 1.4752471
• Molar Refractivity: 124.9661 cm^3
• Polarizability: 42.05407 Å^3
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -1.69
• Polar Surface Area: 75.0 Å^2
• Rotatable Bonds: 5