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

• ChemBase ID: 611949
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: c1c(N2CC(CNC(=O)c3nc(c[nH]3)C)CC2)cnn(c1=O)C
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H20N6O2/c1-10-6-16-14(19-10)15(23)17-7-11-3-4-21(9-11)12-5-13(22)20(2)18-8-12/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,16,19)(H,17,23)
• InChIKey: ABGUZAPXZSCACU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.284383
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0673456
• LogD (pH = 7.4): -1.0655202
• Log P: -1.0654409
• Molar Refractivity: 87.1896 cm^3
• Polarizability: 31.612053 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.71
• LOG S: -2.21
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 4