6-[(diethylamino)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 537172
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c12c(C(=O)Nc3cc4c(OCCO4)cc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc2c(c1)OCCO2)CC
• InChI: InChI=1S/C20H23N5O3/c1-3-24(4-2)12-14-10-21-19-16(11-22-25(19)13-14)20(26)23-15-5-6-17-18(9-15)28-8-7-27-17/h5-6,9-11,13H,3-4,7-8,12H2,1-2H3,(H,23,26)
• InChIKey: UXCXTVWQZCHBEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.362826
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9115649
• LogD (pH = 7.4): 0.8488237
• Log P: 1.9130026
• Molar Refractivity: 118.3044 cm^3
• Polarizability: 40.06125 Å^3
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.72
• LOG S: -2.6
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 6