N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase ID: 659241
• Molecular Formular: C16H19F3N6O
• Molecular Mass: 368.3568696
• Monoisotopic Mass: 368.15724392
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: O=C(NCc1nc(C)cc(n1)C(F)(F)F)CCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C16H19F3N6O/c1-10-6-13(16(17,18)19)23-14(22-10)9-21-15(26)3-2-11-7-12-8-20-4-5-25(12)24-11/h6-7,20H,2-5,8-9H2,1H3,(H,21,26)
• InChIKey: LQMBKAAHFUUPEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC Traditional name: N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.503489
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.406925
• LogD (pH = 7.4): 0.27493897
• Log P: 0.713603
• Molar Refractivity: 99.3024 cm^3
• Polarizability: 32.73449 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.53
• LOG S: -2.74
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6