3-({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-N-(1,3-thiazol-2-yl)propanamide

• ChemBase ID: 841755
• Molecular Formular: C12H12N6O2S
• Molecular Mass: 304.32768
• Monoisotopic Mass: 304.07424465
• SMILES: c12nc(oc1ncnc2NCCC(=O)Nc1nccs1)C
• Canonical SMILES: O=C(Nc1nccs1)CCNc1ncnc2c1nc(o2)C
• InChI: InChI=1S/C12H12N6O2S/c1-7-17-9-10(15-6-16-11(9)20-7)13-3-2-8(19)18-12-14-4-5-21-12/h4-6H,2-3H2,1H3,(H,13,15,16)(H,14,18,19)
• InChIKey: DGELSJHXTMKDIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-N-(1,3-thiazol-2-yl)propanamide
• IUPAC Traditional name: 3-({2-methyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)-N-(1,3-thiazol-2-yl)propanamide
• Synonyms: N~3~-(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-N~1~-1,3-thiazol-2-yl-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.768846
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.446184
• LogD (pH = 7.4): 0.44627833
• Log P: 0.44645822
• Molar Refractivity: 78.031 cm^3
• Polarizability: 28.524206 Å^3
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.68
• LOG S: -2.58
• Polar Surface Area: 105.83 Å^2
• Rotatable Bonds: 5