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

• ChemBase ID: 585170
• Molecular Formular: C16H24N6O2S
• Molecular Mass: 364.46576
• Monoisotopic Mass: 364.16814504
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)CNc2nc(nc(c2)CC)C)CCC1)C
• Canonical SMILES: CCc1cc(NCc2nn3c(c2)CN(CCC3)S(=O)(=O)C)nc(n1)C
• InChI: InChI=1S/C16H24N6O2S/c1-4-13-9-16(19-12(2)18-13)17-10-14-8-15-11-21(25(3,23)24)6-5-7-22(15)20-14/h8-9H,4-7,10-11H2,1-3H3,(H,17,18,19)
• InChIKey: XLKGGOCXXADYBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.081978
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9370492
• LogD (pH = 7.4): 0.3426613
• Log P: 0.46405688
• Molar Refractivity: 109.255 cm^3
• Polarizability: 37.12497 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.89
• LOG S: -2.62
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4