6-({[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 593778
• Molecular Formular: C22H33N5O3
• Molecular Mass: 415.52912
• Monoisotopic Mass: 415.25833994
• SMILES: c1(c(=O)[nH]c(cc1)CN(C(c1c([nH]nc1C)C)C)C)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: CN(C(c1c(C)n[nH]c1C)C)Cc1ccc(c(=O)[nH]1)C(=O)NCC1(O)CCCCC1
• InChI: InChI=1S/C22H33N5O3/c1-14-19(15(2)26-25-14)16(3)27(4)12-17-8-9-18(21(29)24-17)20(28)23-13-22(30)10-6-5-7-11-22/h8-9,16,30H,5-7,10-13H2,1-4H3,(H,23,28)(H,24,29)(H,25,26)
• InChIKey: JRZNXXASSLOVGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-({[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-({[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 6-{[[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]methyl}-N-[(1-hydroxycyclohexyl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.167049
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.0426053
• LogD (pH = 7.4): 0.46633497
• Log P: 0.69384855
• Molar Refractivity: 119.5842 cm^3
• Polarizability: 44.601738 Å^3
• Polar Surface Area: 110.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 0.24
• LOG S: -4.54
• Polar Surface Area: 114.11 Å^2
• Rotatable Bonds: 7