N,N-dimethyl-2-({[4-(trifluoromethyl)pyrimidin-2-yl]amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase ID: 853358
• Molecular Formular: C15H18F3N7O
• Molecular Mass: 369.3449296
• Monoisotopic Mass: 369.15249289
• SMILES: c12n(nc(c1)CNc1nc(C(F)(F)F)ccn1)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CNc1nccc(n1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C15H18F3N7O/c1-23(2)14(26)24-5-6-25-11(9-24)7-10(22-25)8-20-13-19-4-3-12(21-13)15(16,17)18/h3-4,7H,5-6,8-9H2,1-2H3,(H,19,20,21)
• InChIKey: CVGJNLOAVLEMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-({[4-(trifluoromethyl)pyrimidin-2-yl]amino}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC Traditional name: N,N-dimethyl-2-({[4-(trifluoromethyl)pyrimidin-2-yl]amino}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• Synonyms: N,N-dimethyl-2-({[4-(trifluoromethyl)pyrimidin-2-yl]amino}methyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.647926
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.72867125
• LogD (pH = 7.4): 0.7293682
• Log P: 0.7293774
• Molar Refractivity: 100.6501 cm^3
• Polarizability: 31.891525 Å^3
• Polar Surface Area: 79.18 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: 0.08
• LOG S: -3.27
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4