6-[(diethylamino)methyl]-N-(furan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 712445
• Molecular Formular: C17H21N5O2
• Molecular Mass: 327.38094
• Monoisotopic Mass: 327.16952494
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1occc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1ccco1)CC
• InChI: InChI=1S/C17H21N5O2/c1-3-21(4-2)11-13-8-18-16-15(10-20-22(16)12-13)17(23)19-9-14-6-5-7-24-14/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,19,23)
• InChIKey: SVWYYCKIROLVBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(diethylamino)methyl]-N-(furan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-[(diethylamino)methyl]-N-(furan-2-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-[(diethylamino)methyl]-N-(2-furylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.555078
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6577123
• LogD (pH = 7.4): 0.10269214
• Log P: 1.1670214
• Molar Refractivity: 102.7921 cm^3
• Polarizability: 34.27532 Å^3
• Polar Surface Area: 75.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -3.44
• Polar Surface Area: 75.67 Å^2
• Rotatable Bonds: 7