N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 845991
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C20H23N5O3/c1-3-24(4-2)11-15-9-21-19-16(10-23-25(19)12-15)20(26)22-8-14-5-6-17-18(7-14)28-13-27-17/h5-7,9-10,12H,3-4,8,11,13H2,1-2H3,(H,22,26)
• InChIKey: UQNFBYUMDRSRMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.761413
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0947258
• LogD (pH = 7.4): 0.6656796
• Log P: 1.7300082
• Molar Refractivity: 116.1681 cm^3
• Polarizability: 39.87554 Å^3
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.87
• LOG S: -4.43
• Polar Surface Area: 80.99 Å^2
• Rotatable Bonds: 7