1-[2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase ID: 354800
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: c12c(nc(nc2NCCn2c(=O)nc(cc2C)C)C)oc(n1)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNc1nc(C)nc2c1nc(o2)C
• InChI: InChI=1S/C15H18N6O2/c1-8-7-9(2)21(15(22)17-8)6-5-16-13-12-14(19-10(3)18-13)23-11(4)20-12/h7H,5-6H2,1-4H3,(H,16,18,19)
• InChIKey: IDWNRLLVJNPAPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-[2-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)ethyl]-4,6-dimethylpyrimidin-2-one
• Synonyms: 1-{2-[(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)amino]ethyl}-4,6-dimethylpyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.095531
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.96190935
• LogD (pH = 7.4): 0.96191716
• Log P: 0.9619173
• Molar Refractivity: 87.2145 cm^3
• Polarizability: 31.792727 Å^3
• Polar Surface Area: 96.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.43
• LOG S: -3.47
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 4