5-[(2-ethylpyrimidin-5-yl)methyl]-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 611202
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: c1(nn2c(c1)CN(Cc1cnc(nc1)CC)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: CCc1ncc(cn1)CN1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H24N6O/c1-2-20-22-12-16(13-23-20)14-26-9-6-10-27-18(15-26)11-19(25-27)21(28)24-17-7-4-3-5-8-17/h3-5,7-8,11-13H,2,6,9-10,14-15H2,1H3,(H,24,28)
• InChIKey: GVPLTQPYRZVUTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-ethylpyrimidin-5-yl)methyl]-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-[(2-ethylpyrimidin-5-yl)methyl]-N-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-[(2-ethylpyrimidin-5-yl)methyl]-N-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.555348
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8079364
• LogD (pH = 7.4): 2.4093359
• Log P: 2.4262538
• Molar Refractivity: 121.9677 cm^3
• Polarizability: 41.086765 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -3.4
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5