1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-phenylazepane

• ChemBase ID: 546223
• Molecular Formular: C19H22N4O
• Molecular Mass: 322.40418
• Monoisotopic Mass: 322.17936134
• SMILES: c12c(nc(nc1N1CCC(c3ccccc3)CCC1)C)oc(n2)C
• Canonical SMILES: Cc1nc(N2CCCC(CC2)c2ccccc2)c2c(n1)oc(n2)C
• InChI: InChI=1S/C19H22N4O/c1-13-20-18(17-19(21-13)24-14(2)22-17)23-11-6-9-16(10-12-23)15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-12H2,1-2H3
• InChIKey: FBPGWKAQAOGIGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-phenylazepane
• IUPAC Traditional name: 1-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4-phenylazepane
• Synonyms: 2,5-dimethyl-7-(4-phenylazepan-1-yl)[1,3]oxazolo[5,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.108582
• LogD (pH = 7.4): 4.1085873
• Log P: 4.1085873
• Molar Refractivity: 94.5338 cm^3
• Polarizability: 35.884853 Å^3
• Polar Surface Area: 55.05 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: 2.4
• LOG S: -6.19
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2