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

• ChemBase ID: 673821
• Molecular Formular: C15H27N5O2
• Molecular Mass: 309.40718
• Monoisotopic Mass: 309.21647513
• SMILES: c12n(nc(c1)CNC(=O)COC)CCCN(C2)CC(N)(C)C
• Canonical SMILES: COCC(=O)NCc1nn2c(c1)CN(CCC2)CC(N)(C)C
• InChI: InChI=1S/C15H27N5O2/c1-15(2,16)11-19-5-4-6-20-13(9-19)7-12(18-20)8-17-14(21)10-22-3/h7H,4-6,8-11,16H2,1-3H3,(H,17,21)
• InChIKey: XZNIXNLQJGTREX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.440986
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.713677
• LogD (pH = 7.4): -3.4622514
• Log P: -1.0969281
• Molar Refractivity: 97.1332 cm^3
• Polarizability: 33.38531 Å^3
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.42
• LOG S: -1.55
• Polar Surface Area: 85.41 Å^2
• Rotatable Bonds: 6