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

• ChemBase ID: 401726
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n12c(nc(cc1NC1C(=O)NCCCC1)c1ccccc1)c(c(n2)C)C
• Canonical SMILES: O=C1NCCCCC1Nc1cc(nc2n1nc(c2C)C)c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-13-14(2)24-25-18(22-16-10-6-7-11-21-20(16)26)12-17(23-19(13)25)15-8-4-3-5-9-15/h3-5,8-9,12,16,22H,6-7,10-11H2,1-2H3,(H,21,26)
• InChIKey: JTTCVQGUBASDRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.148255
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8496704
• LogD (pH = 7.4): 2.8499446
• Log P: 2.8499482
• Molar Refractivity: 112.3084 cm^3
• Polarizability: 39.52844 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: 2.19
• LOG S: -3.62
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 3