diethyl({3-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine

• ChemBase ID: 764260
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1C(c2cnccc2)CCCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCCCC1c1cccnc1)CC
• InChI: InChI=1S/C22H28N6O/c1-3-26(4-2)15-17-12-24-21-19(14-25-28(21)16-17)22(29)27-11-6-5-9-20(27)18-8-7-10-23-13-18/h7-8,10,12-14,16,20H,3-6,9,11,15H2,1-2H3
• InChIKey: CAPUAGSJRHFDNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl({3-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC Traditional name: diethyl({3-[2-(pyridin-3-yl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• Synonyms: N-ethyl-N-({3-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]pyrazolo[1,5-a]pyrimidin-6-yl}methyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8702664
• LogD (pH = 7.4): 0.95779663
• Log P: 2.0229115
• Molar Refractivity: 124.9532 cm^3
• Polarizability: 43.12997 Å^3
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.33
• LOG S: -1.79
• Polar Surface Area: 66.63 Å^2
• Rotatable Bonds: 6