methyl 3-{[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]amino}propanoate

• ChemBase ID: 606447
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: c1(c2nnc(NCCC(=O)OC)cc2)n(ccn1)C
• Canonical SMILES: COC(=O)CCNc1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C12H15N5O2/c1-17-8-7-14-12(17)9-3-4-10(16-15-9)13-6-5-11(18)19-2/h3-4,7-8H,5-6H2,1-2H3,(H,13,16)
• InChIKey: OUKIQQBMRLDRLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]amino}propanoate
• IUPAC Traditional name: methyl 3-{[6-(1-methylimidazol-2-yl)pyridazin-3-yl]amino}propanoate
• Synonyms: methyl N-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-beta-alaninate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.21771611
• LogD (pH = 7.4): 0.21973008
• Log P: 0.21975581
• Molar Refractivity: 82.4059 cm^3
• Polarizability: 26.692265 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.32
• LOG S: -2.69
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6