methyl 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-4-carboxylate

• ChemBase ID: 451021
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CCC(C(=O)OC)CC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCC(CC1)C(=O)OC)CC
• InChI: InChI=1S/C19H27N5O3/c1-4-22(5-2)12-14-10-20-17-16(11-21-24(17)13-14)18(25)23-8-6-15(7-9-23)19(26)27-3/h10-11,13,15H,4-9,12H2,1-3H3
• InChIKey: POSQRMIXQFYFAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidine-4-carboxylate
• Synonyms: methyl 1-({6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl}carbonyl)piperidine-4-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9996216
• LogD (pH = 7.4): -0.23919454
• Log P: 0.8249824
• Molar Refractivity: 113.8363 cm^3
• Polarizability: 38.92187 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.96
• LOG S: -2.41
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 7