N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-5-(methoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 831066
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: n12c(nc(cc1NCCC1Oc3c(OC1)cccc3)COC)ccn2
• Canonical SMILES: COCc1cc(NCCC2COc3c(O2)cccc3)n2c(n1)ccn2
• InChI: InChI=1S/C18H20N4O3/c1-23-11-13-10-18(22-17(21-13)7-9-20-22)19-8-6-14-12-24-15-4-2-3-5-16(15)25-14/h2-5,7,9-10,14,19H,6,8,11-12H2,1H3
• InChIKey: ZOJJDKBCHLTLJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.6068354
• LogD (pH = 7.4): 1.6068702
• Log P: 1.6068705
• Molar Refractivity: 103.8476 cm^3
• Polarizability: 35.496937 Å^3
• Polar Surface Area: 69.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.22
• LOG S: -3.58
• Polar Surface Area: 69.91 Å^2
• Rotatable Bonds: 6