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

• ChemBase ID: 560073
• Molecular Formular: C13H15N5O2
• Molecular Mass: 273.2905
• Monoisotopic Mass: 273.12257475
• SMILES: n1c(C(=O)NCCNc2nccc(c2)C)ccc(=O)[nH]1
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)c1ccc(=O)[nH]n1
• InChI: InChI=1S/C13H15N5O2/c1-9-4-5-14-11(8-9)15-6-7-16-13(20)10-2-3-12(19)18-17-10/h2-5,8H,6-7H2,1H3,(H,14,15)(H,16,20)(H,18,19)
• InChIKey: ZLWWPEKVJFTJTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC Traditional name: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-6-oxo-1H-pyridazine-3-carboxamide
• Synonyms: N-{2-[(4-methyl-2-pyridinyl)amino]ethyl}-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 27.44379 Å^3
• Polar Surface Area: 95.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.69953
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1127528
• LogD (pH = 7.4): -0.051807225
• Log P: 0.24413547
• Molar Refractivity: 76.4318 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3
• Log P: 0.06
• LOG S: -3.97