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

• ChemBase ID: 740309
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: c1c(N2CC(CNC(=O)c3ncccc3O)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(c1ncccc1O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H19N5O3/c1-20-14(23)7-12(9-19-20)21-6-4-11(10-21)8-18-16(24)15-13(22)3-2-5-17-15/h2-3,5,7,9,11,22H,4,6,8,10H2,1H3,(H,18,24)
• InChIKey: RFWNNYNFYXJFFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.542382
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.054838195
• LogD (pH = 7.4): -0.17005028
• Log P: 0.05872664
• Molar Refractivity: 89.6181 cm^3
• Polarizability: 32.738674 Å^3
• Polar Surface Area: 98.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.24
• LOG S: -3.12
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 4