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

• ChemBase ID: 618533
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c12c(C(=O)Nc3c4c(ccc3)CCC4)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1cccc2c1CCC2)CC
• InChI: InChI=1S/C21H25N5O/c1-3-25(4-2)13-15-11-22-20-18(12-23-26(20)14-15)21(27)24-19-10-6-8-16-7-5-9-17(16)19/h6,8,10-12,14H,3-5,7,9,13H2,1-2H3,(H,24,27)
• InChIKey: RDTRKJPIUVACBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.992124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5829827
• LogD (pH = 7.4): 2.3434043
• Log P: 3.4075556
• Molar Refractivity: 120.2282 cm^3
• Polarizability: 40.37778 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.9
• LOG S: -3.47
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 6