N-(1H-indol-4-ylmethyl)-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

• ChemBase ID: 622071
• Molecular Formular: C17H16N6
• Molecular Mass: 304.34914
• Monoisotopic Mass: 304.14364454
• SMILES: c1(c2nnc(NCc3c4c([nH]cc4)ccc3)cc2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1ccc(nn1)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C17H16N6/c1-23-10-9-19-17(23)15-5-6-16(22-21-15)20-11-12-3-2-4-14-13(12)7-8-18-14/h2-10,18H,11H2,1H3,(H,20,22)
• InChIKey: RLNFXNMHVDJAIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-4-ylmethyl)-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine
• IUPAC Traditional name: N-(1H-indol-4-ylmethyl)-6-(1-methylimidazol-2-yl)pyridazin-3-amine
• Synonyms: N-(1H-indol-4-ylmethyl)-6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.273989
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1799562
• LogD (pH = 7.4): 2.1820738
• Log P: 2.1821008
• Molar Refractivity: 102.5519 cm^3
• Polarizability: 35.198013 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.82
• LOG S: -2.97
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4