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

• ChemBase ID: 827033
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: c12n(nc(c1)CNC(=O)C1CCC1)CCCN(C2)CC(N)(C)C
• Canonical SMILES: O=C(C1CCC1)NCc1nn2c(c1)CN(CCC2)CC(N)(C)C
• InChI: InChI=1S/C17H29N5O/c1-17(2,18)12-21-7-4-8-22-15(11-21)9-14(20-22)10-19-16(23)13-5-3-6-13/h9,13H,3-8,10-12,18H2,1-2H3,(H,19,23)
• InChIKey: LMURADOWJWXQQU-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}cyclobutanecarboxamide
• IUPAC Traditional name: N-{[5-(2-amino-2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide
• Synonyms: N-{[5-(2-amino-2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Log P: 0.30155826
• Molar Refractivity: 102.68 cm^3
• Polarizability: 35.635254 Å^3
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.427096
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3151917
• LogD (pH = 7.4): -2.0637834

供应商提供(Chembridge)

• Log P: -0.34
• LOG S: -2.55
• Polar Surface Area: 76.18 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2