4-benzyl-3-ethyl-1-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-1,4-diazepan-5-one

• ChemBase ID: 409682
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C22H27N5O2/c1-3-19-15-25(10-9-21(28)26(19)13-17-7-5-4-6-8-17)14-18-12-22(29)27-20(23-18)11-16(2)24-27/h4-8,11-12,19,23H,3,9-10,13-15H2,1-2H3
• InChIKey: LFUHJEIPBZDLFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-ethyl-1-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-1,4-diazepan-5-one
• IUPAC Traditional name: 4-benzyl-3-ethyl-1-({2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-1,4-diazepan-5-one
• Synonyms: 5-[(4-benzyl-3-ethyl-5-oxo-1,4-diazepan-1-yl)methyl]-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.655983
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.38077798
• LogD (pH = 7.4): 1.7844737
• Log P: 1.9482971
• Molar Refractivity: 114.494 cm^3
• Polarizability: 42.815277 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.25
• LOG S: -3.99
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 5