({3-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine

• ChemBase ID: 455075
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1C[C@@H]2[C@H](C1)CC=CC2)CC
• InChI: InChI=1S/C20H27N5O/c1-3-23(4-2)11-15-9-21-19-18(10-22-25(19)12-15)20(26)24-13-16-7-5-6-8-17(16)14-24/h5-6,9-10,12,16-17H,3-4,7-8,11,13-14H2,1-2H3/t16-,17+
• InChIKey: INSKSPFTHISBGP-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({3-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine
• IUPAC Traditional name: ({3-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)diethylamine
• Synonyms: N-ethyl-N-({3-[(3aR*,7aS*)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-ylcarbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)ethanamine

CALCULATED PROPERTIES

JChem

• Polarizability: 38.99252 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0193936
• LogD (pH = 7.4): 0.7410336
• Log P: 1.8052106
• Molar Refractivity: 115.6859 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 0.3
• LOG S: -3.34