1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]azepan-3-amine

• ChemBase ID: 837742
• Molecular Formular: C14H20N6
• Molecular Mass: 272.3488
• Monoisotopic Mass: 272.17494467
• SMILES: c1(c2nnc(N3CC(N)CCCC3)cc2)n(ccn1)C
• Canonical SMILES: NC1CCCCN(C1)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C14H20N6/c1-19-9-7-16-14(19)12-5-6-13(18-17-12)20-8-3-2-4-11(15)10-20/h5-7,9,11H,2-4,8,10,15H2,1H3
• InChIKey: CKZMCKHFGFXDET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]azepan-3-amine
• IUPAC Traditional name: 1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]azepan-3-amine
• Synonyms: 1-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]azepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9077287
• LogD (pH = 7.4): -1.2563813
• Log P: 1.1072809
• Molar Refractivity: 90.8496 cm^3
• Polarizability: 30.379267 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.35
• LOG S: -1.79
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 2