N-(1-benzylpiperidin-3-yl)-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase ID: 865522
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: c1(c2nnc(NC3CN(Cc4ccccc4)CCC3)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H24N6/c1-25-13-11-21-20(25)18-9-10-19(24-23-18)22-17-8-5-12-26(15-17)14-16-6-3-2-4-7-16/h2-4,6-7,9-11,13,17H,5,8,12,14-15H2,1H3,(H,22,24)
• InChIKey: GYOOPJSRFZTYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.216991
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.33915058
• LogD (pH = 7.4): 1.4068067
• Log P: 2.5675478
• Molar Refractivity: 116.6957 cm^3
• Polarizability: 39.987183 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -2.64
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5