1-{4-methyl-2-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidin-5-yl}ethan-1-one

• ChemBase ID: 546714
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: n12c(nnc1CCN(c1nc(c(cn1)C(=O)C)C)CC2)C(C)C
• Canonical SMILES: CC(=O)c1cnc(nc1C)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C16H22N6O/c1-10(2)15-20-19-14-5-6-21(7-8-22(14)15)16-17-9-13(12(4)23)11(3)18-16/h9-10H,5-8H2,1-4H3
• InChIKey: WOJWIMASBZNVJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-methyl-2-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]pyrimidin-5-yl}ethan-1-one
• IUPAC Traditional name: 1-(2-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-4-methylpyrimidin-5-yl)ethanone
• Synonyms: 1-[2-(3-isopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-4-methylpyrimidin-5-yl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.753576
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.8969584
• LogD (pH = 7.4): 0.9000126
• Log P: 0.90005165
• Molar Refractivity: 90.471 cm^3
• Polarizability: 32.66427 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.61
• LOG S: -3.66
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 3