1-[4-methyl-2-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)pyrimidin-5-yl]ethan-1-one

• ChemBase ID: 838177
• Molecular Formular: C17H20N8O
• Molecular Mass: 352.3937
• Monoisotopic Mass: 352.1760073
• SMILES: n12c(ncn2)nc(cc1N1CCN(c2nc(c(cn2)C(=O)C)C)CC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)c2ncc(c(n2)C)C(=O)C)n2c(n1)ncn2
• InChI: InChI=1S/C17H20N8O/c1-11-8-15(25-17(21-11)19-10-20-25)23-4-6-24(7-5-23)16-18-9-14(13(3)26)12(2)22-16/h8-10H,4-7H2,1-3H3
• InChIKey: XPMZIKAQYHDJNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-methyl-2-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)pyrimidin-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-methyl-2-(4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)pyrimidin-5-yl]ethanone
• Synonyms: 1-{4-methyl-2-[4-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]pyrimidin-5-yl}ethanone

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.78
• LOG S: -2.95
• Polar Surface Area: 92.41 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6
• H Donor: 0

JChem

• Molar Refractivity: 110.0315 cm^3
• Polarizability: 35.554905 Å^3
• Polar Surface Area: 92.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.752926
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 0.72251344
• LogD (pH = 7.4): 0.7237747
• Log P: 0.72379076