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

• ChemBase ID: 487365
• Molecular Formular: C15H27N5O
• Molecular Mass: 293.40778
• Monoisotopic Mass: 293.22156051
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C)C
• InChI: InChI=1S/C15H27N5O/c1-12(2)10-19-6-5-7-20-14(11-19)8-13(17-20)9-16-15(21)18(3)4/h8,12H,5-7,9-11H2,1-4H3,(H,16,21)
• InChIKey: RUBVWSAVQKBRQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea
• IUPAC Traditional name: 3,3-dimethyl-1-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}urea
• Synonyms: N'-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-N,N-dimethylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3296752
• LogD (pH = 7.4): -0.5762742
• Log P: 0.53513527
• Molar Refractivity: 95.8873 cm^3
• Polarizability: 32.293407 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.57
• LOG S: -1.83
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4