1-methyl-4-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione

• ChemBase ID: 328613
• Molecular Formular: C18H16N4O3S
• Molecular Mass: 368.40964
• Monoisotopic Mass: 368.09431139
• SMILES: n12c(nc(cc1=O)CN1C(=O)c3c(N(C(=O)C1)C)cccc3)sc(c2)C
• Canonical SMILES: O=C1CN(Cc2cc(=O)n3c(n2)sc(c3)C)C(=O)c2c(N1C)cccc2
• InChI: InChI=1S/C18H16N4O3S/c1-11-8-22-15(23)7-12(19-18(22)26-11)9-21-10-16(24)20(2)14-6-4-3-5-13(14)17(21)25/h3-8H,9-10H2,1-2H3
• InChIKey: OOTLEJRUCXPKPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-({2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-2,5-dione
• IUPAC Traditional name: 1-methyl-4-({2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl}methyl)-3H-1,4-benzodiazepine-2,5-dione
• Synonyms: 1-methyl-4-[(2-methyl-5-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9140749
• LogD (pH = 7.4): 0.91407496
• Log P: 0.91407496
• Molar Refractivity: 100.9921 cm^3
• Polarizability: 37.01806 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.75
• LOG S: -2.56
• Polar Surface Area: 74.99 Å^2
• Rotatable Bonds: 2