N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 558840
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-14-10-15(2)23-21(28)19(14)20(27)22-12-16-11-18-13-25(8-9-26(18)24-16)17-6-4-3-5-7-17/h10-11,17H,3-9,12-13H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: LDUGXZNEFWBLJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033488
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0045044
• LogD (pH = 7.4): 0.70437926
• Log P: 1.189221
• Molar Refractivity: 121.3988 cm^3
• Polarizability: 41.479 Å^3
• Polar Surface Area: 79.26 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: 0.91
• LOG S: -2.77
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 4