N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase ID: 560394
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: n1c(C(=O)NCCNc2nc(nc(c2)C)CCCC)ccc(=O)n1C
• Canonical SMILES: CCCCc1nc(NCCNC(=O)c2ccc(=O)n(n2)C)cc(n1)C
• InChI: InChI=1S/C17H24N6O2/c1-4-5-6-14-20-12(2)11-15(21-14)18-9-10-19-17(25)13-7-8-16(24)23(3)22-13/h7-8,11H,4-6,9-10H2,1-3H3,(H,19,25)(H,18,20,21)
• InChIKey: CRTDRCKNGJOSDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-1-methyl-6-oxopyridazine-3-carboxamide
• Synonyms: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.519935
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.22947465
• LogD (pH = 7.4): 1.4962875
• Log P: 1.6167822
• Molar Refractivity: 98.1533 cm^3
• Polarizability: 35.670696 Å^3
• Polar Surface Area: 99.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.09
• LOG S: -2.64
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 8