2-methoxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}pyridine-4-carboxamide

• ChemBase ID: 746828
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c1c(N2CC(CNC(=O)c3cc(ncc3)OC)CC2)cnn(c1=O)C
• Canonical SMILES: COc1nccc(c1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H21N5O3/c1-21-16(23)8-14(10-20-21)22-6-4-12(11-22)9-19-17(24)13-3-5-18-15(7-13)25-2/h3,5,7-8,10,12H,4,6,9,11H2,1-2H3,(H,19,24)
• InChIKey: KZTJSWLILNOMDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}pyridine-4-carboxamide
• IUPAC Traditional name: 2-methoxy-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}pyridine-4-carboxamide
• Synonyms: 2-methoxy-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.808451
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.23680082
• LogD (pH = 7.4): -0.23677261
• Log P: -0.2367721
• Molar Refractivity: 94.7859 cm^3
• Polarizability: 34.63376 Å^3
• Polar Surface Area: 87.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.61
• LOG S: -2.49
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 5