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

• ChemBase ID: 328507
• Molecular Formular: C18H23N5O4
• Molecular Mass: 373.40632
• Monoisotopic Mass: 373.17500424
• SMILES: c1c(N2CC(CNC(=O)c3c(nc(cc3)OC)OC)CC2)cnn(c1=O)C
• Canonical SMILES: COc1nc(OC)ccc1C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H23N5O4/c1-22-16(24)8-13(10-20-22)23-7-6-12(11-23)9-19-17(25)14-4-5-15(26-2)21-18(14)27-3/h4-5,8,10,12H,6-7,9,11H2,1-3H3,(H,19,25)
• InChIKey: DPWSFMDJQHCYGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.329269
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.20001046
• LogD (pH = 7.4): 0.20001367
• Log P: 0.20001416
• Molar Refractivity: 101.5626 cm^3
• Polarizability: 37.186123 Å^3
• Polar Surface Area: 96.36 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: 0.69
• LOG S: -2.51
• Polar Surface Area: 98.58 Å^2
• Rotatable Bonds: 6