3-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)azepan-2-one

• ChemBase ID: 456008
• Molecular Formular: C18H19N5O
• Molecular Mass: 321.37636
• Monoisotopic Mass: 321.15896025
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)NC1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCCC1Nc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C18H19N5O/c24-18-14(8-4-5-10-19-18)21-17-12-15(13-6-2-1-3-7-13)22-16-9-11-20-23(16)17/h1-3,6-7,9,11-12,14,21H,4-5,8,10H2,(H,19,24)
• InChIKey: LSGYYKYDQFSQQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)azepan-2-one
• IUPAC Traditional name: 3-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)azepan-2-one
• Synonyms: 3-[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]azepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055608
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2051182
• LogD (pH = 7.4): 2.205156
• Log P: 2.2051566
• Molar Refractivity: 102.6757 cm^3
• Polarizability: 36.003677 Å^3
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.27
• LOG S: -2.63
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 3