3-({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)-2-(thiophen-3-ylmethyl)propan-1-ol

• ChemBase ID: 792634
• Molecular Formular: C14H16N4O2S
• Molecular Mass: 304.36744
• Monoisotopic Mass: 304.09939677
• SMILES: c12c(onc2C)ncnc1NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C14H16N4O2S/c1-9-12-13(16-8-17-14(12)20-18-9)15-5-11(6-19)4-10-2-3-21-7-10/h2-3,7-8,11,19H,4-6H2,1H3,(H,15,16,17)
• InChIKey: PSIQNVJQUGBYFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)-2-(thiophen-3-ylmethyl)propan-1-ol
• IUPAC Traditional name: 3-({3-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)-2-(thiophen-3-ylmethyl)propan-1-ol
• Synonyms: 3-[(3-methylisoxazolo[5,4-d]pyrimidin-4-yl)amino]-2-(3-thienylmethyl)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.415697
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2023442
• LogD (pH = 7.4): 1.2071607
• Log P: 1.2072225
• Molar Refractivity: 82.9193 cm^3
• Polarizability: 30.484043 Å^3
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.05
• LOG S: -3.4
• Polar Surface Area: 84.07 Å^2
• Rotatable Bonds: 6