4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,4-diazepan-2-one

• ChemBase ID: 680702
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c12c(cnn1cc(cn2)CN1CC(=O)NCCC1)c1ccccc1
• Canonical SMILES: O=C1NCCCN(C1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C18H19N5O/c24-17-13-22(8-4-7-19-17)11-14-9-20-18-16(10-21-23(18)12-14)15-5-2-1-3-6-15/h1-3,5-6,9-10,12H,4,7-8,11,13H2,(H,19,24)
• InChIKey: KVOJKJFPVPUJKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-1,4-diazepan-2-one
• Synonyms: 4-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-1,4-diazepan-2-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.17
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: -0.8

JChem

• Molar Refractivity: 103.1524 cm^3
• Polarizability: 36.39801 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.016022
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0806797
• LogD (pH = 7.4): 0.984014
• Log P: 1.0247463