N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 346929
• Molecular Formular: C18H18N4O3
• Molecular Mass: 338.36052
• Monoisotopic Mass: 338.13789046
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C18H18N4O3/c1-12-8-20-17-14(9-21-22(17)10-12)18(23)19-7-6-13-11-24-15-4-2-3-5-16(15)25-13/h2-5,8-10,13H,6-7,11H2,1H3,(H,19,23)
• InChIKey: CMXURBVFLCIONL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.829269
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6752872
• LogD (pH = 7.4): 1.6752892
• Log P: 1.6752906
• Molar Refractivity: 102.3719 cm^3
• Polarizability: 34.610237 Å^3
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.92
• LOG S: -4.16
• Polar Surface Area: 77.75 Å^2
• Rotatable Bonds: 4