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

• ChemBase ID: 460073
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c12n(nc(c1)CNC(=O)c1c(cc(nc1)C)C)CCN(C2)C1CCCCC1
• Canonical SMILES: Cc1ncc(c(c1)C)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O/c1-15-10-16(2)22-13-20(15)21(27)23-12-17-11-19-14-25(8-9-26(19)24-17)18-6-4-3-5-7-18/h10-11,13,18H,3-9,12,14H2,1-2H3,(H,23,27)
• InChIKey: PMEQYTMEHFULBN-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-dimethylpyridine-3-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-4,6-dimethylpyridine-3-carboxamide
• Synonyms: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-4,6-dimethylnicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.270189
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.22356251
• LogD (pH = 7.4): 1.7090257
• Log P: 2.19763
• Molar Refractivity: 117.9681 cm^3
• Polarizability: 40.5924 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -4.09
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4