6-[(diethylamino)methyl]-N-[(1r,4r)-4-hydroxycyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 356758
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c12c(C(=O)N[C@@H]3CC[C@H](CC3)O)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N[C@@H]1CC[C@H](CC1)O)CC
• InChI: InChI=1S/C18H27N5O2/c1-3-22(4-2)11-13-9-19-17-16(10-20-23(17)12-13)18(25)21-14-5-7-15(24)8-6-14/h9-10,12,14-15,24H,3-8,11H2,1-2H3,(H,21,25)/t14-,15-
• InChIKey: QTVHRJLWSKROBU-SHTZXODSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(diethylamino)methyl]-N-[(1r,4r)-4-hydroxycyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-[(diethylamino)methyl]-N-[(1r,4r)-4-hydroxycyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-[(diethylamino)methyl]-N-(trans-4-hydroxycyclohexyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.895748
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.029881
• LogD (pH = 7.4): -0.26947513
• Log P: 0.7948537
• Molar Refractivity: 108.4723 cm^3
• Polarizability: 36.913807 Å^3
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.27
• LOG S: -2.8
• Polar Surface Area: 82.76 Å^2
• Rotatable Bonds: 6