[(3-{4-azaspiro[2.5]octane-4-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]diethylamine

• ChemBase ID: 611111
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C2(CC2)CCCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCCCC21CC2)CC
• InChI: InChI=1S/C19H27N5O/c1-3-22(4-2)13-15-11-20-17-16(12-21-24(17)14-15)18(25)23-10-6-5-7-19(23)8-9-19/h11-12,14H,3-10,13H2,1-2H3
• InChIKey: KXXYFRQWRZTDAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-{4-azaspiro[2.5]octane-4-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]diethylamine
• IUPAC Traditional name: [(3-{4-azaspiro[2.5]octane-4-carbonyl}pyrazolo[1,5-a]pyrimidin-6-yl)methyl]diethylamine
• Synonyms: N-{[3-(4-azaspiro[2.5]oct-4-ylcarbonyl)pyrazolo[1,5-a]pyrimidin-6-yl]methyl}-N-ethylethanamine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 109.9281 cm^3
• Polarizability: 37.394306 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): -0.97891426
• LogD (pH = 7.4): 0.7815149
• Log P: 1.8456771

供应商提供(Chembridge)

• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: -0.02
• LOG S: -2.98