3-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine

• ChemBase ID: 320293
• Molecular Formular: C12H14N6OS2
• Molecular Mass: 322.40916
• Monoisotopic Mass: 322.0670511
• SMILES: s1c(nnc1C)SCCCNc1c2c(onc2C)ncn1
• Canonical SMILES: Cc1nnc(s1)SCCCNc1ncnc2c1c(C)no2
• InChI: InChI=1S/C12H14N6OS2/c1-7-9-10(14-6-15-11(9)19-18-7)13-4-3-5-20-12-17-16-8(2)21-12/h6H,3-5H2,1-2H3,(H,13,14,15)
• InChIKey: LCBRZQFLRHXYNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 3-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-[1,2]oxazolo[5,4-d]pyrimidin-4-amine
• Synonyms: 3-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}isoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.7004
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9628032
• LogD (pH = 7.4): 0.9676451
• Log P: 0.9677072
• Molar Refractivity: 86.5511 cm^3
• Polarizability: 31.247911 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.91
• LOG S: -3.09
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 6