5-[({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)methyl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 706642
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNc1c2c(nc(n1)C)onc2C)C
• Canonical SMILES: Cc1nc(NCc2ccc3c(c2)n(C)c(=O)n3C)c2c(n1)onc2C
• InChI: InChI=1S/C17H18N6O2/c1-9-14-15(19-10(2)20-16(14)25-21-9)18-8-11-5-6-12-13(7-11)23(4)17(24)22(12)3/h5-7H,8H2,1-4H3,(H,18,19,20)
• InChIKey: MDWHSRQMMDNIRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)methyl]-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-[({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)methyl]-1,3-dimethyl-1,3-benzodiazol-2-one
• Synonyms: 5-{[(3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-yl)amino]methyl}-1,3-dimethyl-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.426083
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3550549
• LogD (pH = 7.4): 2.355213
• Log P: 2.355215
• Molar Refractivity: 94.949 cm^3
• Polarizability: 34.626263 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.24
• LOG S: -3.19
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 3