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

• ChemBase ID: 750456
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: c1c(N2CC(CNC(=O)c3c(nccc3)NC)CC2)cnn(c1=O)C
• Canonical SMILES: CNc1ncccc1C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H22N6O2/c1-18-16-14(4-3-6-19-16)17(25)20-9-12-5-7-23(11-12)13-8-15(24)22(2)21-10-13/h3-4,6,8,10,12H,5,7,9,11H2,1-2H3,(H,18,19)(H,20,25)
• InChIKey: HVEBKYUSVMYWQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.258844
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.178058
• LogD (pH = 7.4): 0.039968673
• Log P: 0.043677293
• Molar Refractivity: 98.5165 cm^3
• Polarizability: 35.077644 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.94
• LOG S: -2.5
• Polar Surface Area: 92.15 Å^2
• Rotatable Bonds: 5