N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 405921
• Molecular Formular: C15H19N5OS
• Molecular Mass: 317.40926
• Monoisotopic Mass: 317.13103125
• SMILES: c12c(c(nc(n1)C)NCCCc1nc(c(s1)C)C)c(no2)C
• Canonical SMILES: Cc1nc(NCCCc2sc(c(n2)C)C)c2c(n1)onc2C
• InChI: InChI=1S/C15H19N5OS/c1-8-10(3)22-12(17-8)6-5-7-16-14-13-9(2)20-21-15(13)19-11(4)18-14/h5-7H2,1-4H3,(H,16,18,19)
• InChIKey: SYLLJWQSGKZBHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-3,6-dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 88.418 cm^3
• Polarizability: 32.41709 Å^3
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 18.007465
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6571515
• LogD (pH = 7.4): 2.6663387
• Log P: 2.6664572

供应商提供(Chembridge)

• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -5.09