3,6-dimethyl-N-(thiophen-3-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 450381
• Molecular Formular: C12H12N4OS
• Molecular Mass: 260.31488
• Monoisotopic Mass: 260.07318202
• SMILES: c12c(c(nc(n1)C)NCc1cscc1)c(no2)C
• Canonical SMILES: Cc1nc(NCc2ccsc2)c2c(n1)onc2C
• InChI: InChI=1S/C12H12N4OS/c1-7-10-11(13-5-9-3-4-18-6-9)14-8(2)15-12(10)17-16-7/h3-4,6H,5H2,1-2H3,(H,13,14,15)
• InChIKey: REAZYRDXJWBBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-N-(thiophen-3-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3,6-dimethyl-N-(thiophen-3-ylmethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: 3,6-dimethyl-N-(3-thienylmethyl)isoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.385696
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3140252
• LogD (pH = 7.4): 2.314183
• Log P: 2.3141851
• Molar Refractivity: 71.8862 cm^3
• Polarizability: 26.164618 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.68
• LOG S: -3.34
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 3