3-(2-ethyl-1H-imidazol-1-yl)-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}propanamide

• ChemBase ID: 544090
• Molecular Formular: C19H28N6O3
• Molecular Mass: 388.46402
• Monoisotopic Mass: 388.22228879
• SMILES: c1c(N2CC(OCC2)CCNC(=O)CCn2c(ncc2)CC)cnn(c1=O)C
• Canonical SMILES: CCc1nccn1CCC(=O)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C19H28N6O3/c1-3-17-20-7-9-24(17)8-5-18(26)21-6-4-16-14-25(10-11-28-16)15-12-19(27)23(2)22-13-15/h7,9,12-13,16H,3-6,8,10-11,14H2,1-2H3,(H,21,26)
• InChIKey: SPESTWTYUXHDEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}propanamide
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}propanamide
• Synonyms: 3-(2-ethyl-1H-imidazol-1-yl)-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4917
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6281464
• LogD (pH = 7.4): -0.83113056
• Log P: -0.63419026
• Molar Refractivity: 106.6729 cm^3
• Polarizability: 39.86116 Å^3
• Polar Surface Area: 92.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.01
• LOG S: -3.35
• Polar Surface Area: 94.28 Å^2
• Rotatable Bonds: 8