2-ethyl-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidine-5-carboxamide

• ChemBase ID: 569130
• Molecular Formular: C16H22N6O3S
• Molecular Mass: 378.44928
• Monoisotopic Mass: 378.14740959
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNC(=O)c2cnc(nc2)CC)CCC1)C
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1nn2c(c1)CN(CCC2)S(=O)(=O)C
• InChI: InChI=1S/C16H22N6O3S/c1-3-15-17-8-12(9-18-15)16(23)19-10-13-7-14-11-21(26(2,24)25)5-4-6-22(14)20-13/h7-9H,3-6,10-11H2,1-2H3,(H,19,23)
• InChIKey: DQOLNYMWTRXUOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-({5-methanesulfonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-({5-methanesulfonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-{[5-(methylsulfonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0043125
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.90644
• LogD (pH = 7.4): -0.9064008
• Log P: -0.9063993
• Molar Refractivity: 108.1313 cm^3
• Polarizability: 37.11886 Å^3
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.72
• LOG S: -2.65
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 4