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

• ChemBase ID: 429752
• Molecular Formular: C16H24N6
• Molecular Mass: 300.40196
• Monoisotopic Mass: 300.2062448
• SMILES: c12n(nc(c1)CNc1ncccn1)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNc1ncccn1)C
• InChI: InChI=1S/C16H24N6/c1-13(2)11-21-7-4-8-22-15(12-21)9-14(20-22)10-19-16-17-5-3-6-18-16/h3,5-6,9,13H,4,7-8,10-12H2,1-2H3,(H,17,18,19)
• InChIKey: YHKUNJCLFYDFJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.940188
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4386102
• LogD (pH = 7.4): 0.31778243
• Log P: 1.4292406
• Molar Refractivity: 100.9167 cm^3
• Polarizability: 33.364998 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.32
• LOG S: -1.51
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5