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

• ChemBase ID: 344466
• Molecular Formular: C18H17N5OS
• Molecular Mass: 351.42548
• Monoisotopic Mass: 351.11538119
• SMILES: c12c(c(nc(n1)C)NCc1nc(sc1)Cc1ccccc1)c(no2)C
• Canonical SMILES: Cc1nc(NCc2csc(n2)Cc2ccccc2)c2c(n1)onc2C
• InChI: InChI=1S/C18H17N5OS/c1-11-16-17(20-12(2)21-18(16)24-23-11)19-9-14-10-25-15(22-14)8-13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H,19,20,21)
• InChIKey: UMCGSTJZAGKAFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.486614
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3335304
• LogD (pH = 7.4): 3.3340838
• Log P: 3.334091
• Molar Refractivity: 98.6292 cm^3
• Polarizability: 36.622147 Å^3
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.59
• LOG S: -5.23
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 5