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

• ChemBase ID: 829223
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: c1c(N2CC(CNC(=O)c3nc(CO)ccc3)CC2)cnn(c1=O)C
• Canonical SMILES: OCc1cccc(n1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H21N5O3/c1-21-16(24)7-14(9-19-21)22-6-5-12(10-22)8-18-17(25)15-4-2-3-13(11-23)20-15/h2-4,7,9,12,23H,5-6,8,10-11H2,1H3,(H,18,25)
• InChIKey: TUURABJHZNGEAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.974827
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.9735935
• LogD (pH = 7.4): -0.97358614
• Log P: -0.9735859
• Molar Refractivity: 93.9309 cm^3
• Polarizability: 34.575874 Å^3
• Polar Surface Area: 98.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.94
• LOG S: -1.36
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 5