5-(methoxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 635206
• Molecular Formular: C12H15N7O
• Molecular Mass: 273.2938
• Monoisotopic Mass: 273.13380814
• SMILES: n12c(nc(cc1NCc1nc([nH]n1)C)COC)ccn2
• Canonical SMILES: COCc1cc(NCc2n[nH]c(n2)C)n2c(n1)ccn2
• InChI: InChI=1S/C12H15N7O/c1-8-15-10(18-17-8)6-13-12-5-9(7-20-2)16-11-3-4-14-19(11)12/h3-5,13H,6-7H2,1-2H3,(H,15,17,18)
• InChIKey: WGCSPIBTHFUAJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(methoxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-(methoxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-(methoxymethyl)-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: -0.59
• LOG S: -2.0
• Polar Surface Area: 93.02 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.045516
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.31558707
• LogD (pH = 7.4): 0.30663723
• Log P: 0.31607988
• Molar Refractivity: 85.6911 cm^3
• Polarizability: 27.07627 Å^3
• Polar Surface Area: 93.02 Å^2
• Rotatable Bonds: 5