N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 687669
• Molecular Formular: C14H17N5OS
• Molecular Mass: 303.38268
• Monoisotopic Mass: 303.11538119
• SMILES: n1c(csc1CNc1c2c(onc2C)ncn1)C(C)(C)C
• Canonical SMILES: Cc1noc2c1c(ncn2)NCc1scc(n1)C(C)(C)C
• InChI: InChI=1S/C14H17N5OS/c1-8-11-12(16-7-17-13(11)20-19-8)15-5-10-18-9(6-21-10)14(2,3)4/h6-7H,5H2,1-4H3,(H,15,16,17)
• InChIKey: UWFLJXBGZSILIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylisoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.876347
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3820424
• LogD (pH = 7.4): 2.3865082
• Log P: 2.3865654
• Molar Refractivity: 82.9853 cm^3
• Polarizability: 30.816584 Å^3
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.68
• LOG S: -4.12
• Polar Surface Area: 76.73 Å^2
• Rotatable Bonds: 4