1-(2-{[6-(2-methoxyphenyl)pyridazin-3-yl]amino}ethyl)imidazolidin-2-one

• ChemBase ID: 397949
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: C1(=O)N(CCNc2nnc(c3c(OC)cccc3)cc2)CCN1
• Canonical SMILES: COc1ccccc1c1ccc(nn1)NCCN1CCNC1=O
• InChI: InChI=1S/C16H19N5O2/c1-23-14-5-3-2-4-12(14)13-6-7-15(20-19-13)17-8-10-21-11-9-18-16(21)22/h2-7H,8-11H2,1H3,(H,17,20)(H,18,22)
• InChIKey: GKYLWHZFVOMERC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[6-(2-methoxyphenyl)pyridazin-3-yl]amino}ethyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(2-{[6-(2-methoxyphenyl)pyridazin-3-yl]amino}ethyl)imidazolidin-2-one
• Synonyms: 1-(2-{[6-(2-methoxyphenyl)pyridazin-3-yl]amino}ethyl)imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.746974
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.67809796
• LogD (pH = 7.4): 0.682531
• Log P: 0.682588
• Molar Refractivity: 89.3938 cm^3
• Polarizability: 33.974113 Å^3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.95
• LOG S: -2.3
• Polar Surface Area: 79.38 Å^2
• Rotatable Bonds: 6