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

• ChemBase ID: 649738
• Molecular Formular: C17H18N8O
• Molecular Mass: 350.37782
• Monoisotopic Mass: 350.16035724
• SMILES: n12c(nc(cc1NCCc1nc(n[nH]1)c1cnccc1)COC)ccn2
• Canonical SMILES: COCc1cc(NCCc2[nH]nc(n2)c2cccnc2)n2c(n1)ccn2
• InChI: InChI=1S/C17H18N8O/c1-26-11-13-9-16(25-15(21-13)5-8-20-25)19-7-4-14-22-17(24-23-14)12-3-2-6-18-10-12/h2-3,5-6,8-10,19H,4,7,11H2,1H3,(H,22,23,24)
• InChIKey: HQLDNVSFWQZHKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.497519
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.1094463
• LogD (pH = 7.4): 1.1129863
• Log P: 1.1164327
• Molar Refractivity: 119.0203 cm^3
• Polarizability: 36.412918 Å^3
• Polar Surface Area: 105.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.83
• LOG S: -2.46
• Polar Surface Area: 105.91 Å^2
• Rotatable Bonds: 7