4,6-dimethyl-5-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}-1,2-dihydropyridin-2-one

• ChemBase ID: 776580
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: c1(c([nH]c(=O)cc1C)C)NC(CCn1nccc1)C
• Canonical SMILES: CC(Nc1c(C)cc(=O)[nH]c1C)CCn1cccn1
• InChI: InChI=1S/C14H20N4O/c1-10-9-13(19)17-12(3)14(10)16-11(2)5-8-18-7-4-6-15-18/h4,6-7,9,11,16H,5,8H2,1-3H3,(H,17,19)
• InChIKey: XRZIRLZWXOJWPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-5-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4,6-dimethyl-5-{[4-(pyrazol-1-yl)butan-2-yl]amino}-1H-pyridin-2-one
• Synonyms: 4,6-dimethyl-5-{[1-methyl-3-(1H-pyrazol-1-yl)propyl]amino}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.565596
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.56466097
• LogD (pH = 7.4): 0.5647695
• Log P: 0.5647975
• Molar Refractivity: 88.7474 cm^3
• Polarizability: 28.446337 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.27
• LOG S: -2.19
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 5