3-amino-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}propanamide

• ChemBase ID: 672896
• Molecular Formular: C15H27N5O
• Molecular Mass: 293.40778
• Monoisotopic Mass: 293.22156051
• SMILES: c12n(nc(c1)CNC(=O)CCN)CCCN(C2)CC(C)C
• Canonical SMILES: NCCC(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C
• InChI: InChI=1S/C15H27N5O/c1-12(2)10-19-6-3-7-20-14(11-19)8-13(18-20)9-17-15(21)4-5-16/h8,12H,3-7,9-11,16H2,1-2H3,(H,17,21)
• InChIKey: SXOQGONFNBLAMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}propanamide
• IUPAC Traditional name: 3-amino-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}propanamide
• Synonyms: N~1~-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.60839
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.064712
• LogD (pH = 7.4): -3.0887585
• Log P: -0.26578844
• Molar Refractivity: 95.4763 cm^3
• Polarizability: 32.68093 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.51
• LOG S: -2.21
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 6