5-(2-{2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase ID: 764573
• Molecular Formular: C16H22N6O3
• Molecular Mass: 346.38428
• Monoisotopic Mass: 346.17533859
• SMILES: c1c(N2CC(OCC2)CCNc2oc(nn2)C2CC2)cnn(c1=O)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCOC(C1)CCNc1nnc(o1)C1CC1
• InChI: InChI=1S/C16H22N6O3/c1-21-14(23)8-12(9-18-21)22-6-7-24-13(10-22)4-5-17-16-20-19-15(25-16)11-2-3-11/h8-9,11,13H,2-7,10H2,1H3,(H,17,20)
• InChIKey: KIVVDEGBXVJETE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]ethyl}morpholin-4-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC Traditional name: 5-(2-{2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]ethyl}morpholin-4-yl)-2-methylpyridazin-3-one
• Synonyms: 5-(2-{2-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)amino]ethyl}morpholin-4-yl)-2-methylpyridazin-3(2H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.993644
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.653419
• LogD (pH = 7.4): -0.65340835
• Log P: -0.65339756
• Molar Refractivity: 94.6835 cm^3
• Polarizability: 33.740444 Å^3
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.44
• LOG S: -2.2
• Polar Surface Area: 98.31 Å^2
• Rotatable Bonds: 6