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

• ChemBase ID: 779953
• Molecular Formular: C17H25N7O2
• Molecular Mass: 359.4261
• Monoisotopic Mass: 359.20697308
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCCN1CCNC1=O)CC
• InChI: InChI=1S/C17H25N7O2/c1-3-22(4-2)11-13-9-20-15-14(10-21-24(15)12-13)16(25)18-5-7-23-8-6-19-17(23)26/h9-10,12H,3-8,11H2,1-2H3,(H,18,25)(H,19,26)
• InChIKey: BZJQBMCHIKFZFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.611512
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4782944
• LogD (pH = 7.4): -1.7178906
• Log P: -0.6535539
• Molar Refractivity: 109.6833 cm^3
• Polarizability: 36.835045 Å^3
• Polar Surface Area: 94.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.59
• LOG S: -2.33
• Polar Surface Area: 94.87 Å^2
• Rotatable Bonds: 8