5-[3-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)propyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 621805
• Molecular Formular: C12H15N7OS
• Molecular Mass: 305.3588
• Monoisotopic Mass: 305.10587914
• SMILES: c12c(nc(nc2NCCCc2sc(nn2)N)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCCCc2nnc(s2)N)c2c(n1)oc(n2)C
• InChI: InChI=1S/C12H15N7OS/c1-6-15-10(9-11(16-6)20-7(2)17-9)14-5-3-4-8-18-19-12(13)21-8/h3-5H2,1-2H3,(H2,13,19)(H,14,15,16)
• InChIKey: APLGVEOXWANEET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)propyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[3-({dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}amino)propyl]-1,3,4-thiadiazol-2-amine
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.037026
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5755439
• LogD (pH = 7.4): 0.57557493
• Log P: 0.57557535
• Molar Refractivity: 81.8113 cm^3
• Polarizability: 29.24427 Å^3
• Polar Surface Area: 115.64 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: 0.15
• LOG S: -2.56
• Polar Surface Area: 115.64 Å^2
• Rotatable Bonds: 5