N-[2-(1H-imidazol-4-yl)ethyl]-5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 365813
• Molecular Formular: C13H16N6O
• Molecular Mass: 272.30574
• Monoisotopic Mass: 272.13855916
• SMILES: n12c(nc(cc1NCCc1nc[nH]c1)COC)ccn2
• Canonical SMILES: COCc1cc(NCCc2c[nH]cn2)n2c(n1)ccn2
• InChI: InChI=1S/C13H16N6O/c1-20-8-11-6-13(19-12(18-11)3-5-17-19)15-4-2-10-7-14-9-16-10/h3,5-7,9,15H,2,4,8H2,1H3,(H,14,16)
• InChIKey: KQLRYJJNWDXBIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.448745
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7522055
• LogD (pH = 7.4): 0.024781168
• Log P: 0.0967781
• Molar Refractivity: 86.0102 cm^3
• Polarizability: 27.934608 Å^3
• Polar Surface Area: 80.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.12
• LOG S: -2.6
• Polar Surface Area: 80.13 Å^2
• Rotatable Bonds: 6