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

• ChemBase ID: 341571
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1c(N2CC(CNC(=O)c3cc(ncc3)CC)CC2)cnn(c1=O)C
• Canonical SMILES: CCc1nccc(c1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H23N5O2/c1-3-15-8-14(4-6-19-15)18(25)20-10-13-5-7-23(12-13)16-9-17(24)22(2)21-11-16/h4,6,8-9,11,13H,3,5,7,10,12H2,1-2H3,(H,20,25)
• InChIKey: DJGCPZZCYRZGQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.278886
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.14720605
• LogD (pH = 7.4): 0.1582054
• Log P: 0.15834765
• Molar Refractivity: 97.2276 cm^3
• Polarizability: 35.68175 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.06
• LOG S: -3.05
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 5