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

• ChemBase ID: 522453
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1c(nccc1)N
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1cccnc1N)CC
• InChI: InChI=1S/C18H23N7O/c1-3-24(4-2)11-13-8-21-17-15(10-23-25(17)12-13)18(26)22-9-14-6-5-7-20-16(14)19/h5-8,10,12H,3-4,9,11H2,1-2H3,(H2,19,20)(H,22,26)
• InChIKey: XBGMQOQAGDDEBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.720269
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.1301386
• LogD (pH = 7.4): -0.46646258
• Log P: 0.65463394
• Molar Refractivity: 113.2582 cm^3
• Polarizability: 37.642376 Å^3
• Polar Surface Area: 101.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.41
• LOG S: -2.98
• Polar Surface Area: 101.44 Å^2
• Rotatable Bonds: 7