1-{6-[(diethylamino)methyl]pyrazolo[1,5-a]pyrimidine-3-carbonyl}-3-ethylpiperidin-3-ol

• ChemBase ID: 503023
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N1CC(O)(CCC1)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N1CCCC(C1)(O)CC)CC
• InChI: InChI=1S/C19H29N5O2/c1-4-19(26)8-7-9-23(14-19)18(25)16-11-21-24-13-15(10-20-17(16)24)12-22(5-2)6-3/h10-11,13,26H,4-9,12,14H2,1-3H3
• InChIKey: GYUGDHISLULNFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.400006
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6400648
• LogD (pH = 7.4): 0.12036223
• Log P: 1.1845393
• Molar Refractivity: 113.351 cm^3
• Polarizability: 38.75141 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.91
• LOG S: -2.35
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 6