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

• ChemBase ID: 843576
• Molecular Formular: C12H15N7OS
• Molecular Mass: 305.3588
• Monoisotopic Mass: 305.10587914
• SMILES: c12c(c(nc(n1)C)NCCCc1sc(nn1)N)c(no2)C
• Canonical SMILES: Nc1nnc(s1)CCCNc1nc(C)nc2c1c(C)no2
• InChI: InChI=1S/C12H15N7OS/c1-6-9-10(15-7(2)16-11(9)20-19-6)14-5-3-4-8-17-18-12(13)21-8/h3-5H2,1-2H3,(H2,13,18)(H,14,15,16)
• InChIKey: APHAPUGWNNYWMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)propyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[3-({dimethyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl}amino)propyl]-1,3,4-thiadiazol-2-amine
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-3,6-dimethylisoxazolo[5,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.043464
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.6440528
• LogD (pH = 7.4): 0.64425063
• Log P: 0.64425313
• Molar Refractivity: 83.0667 cm^3
• Polarizability: 29.24647 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: 0.42
• LOG S: -2.56
• Polar Surface Area: 115.64 Å^2
• Rotatable Bonds: 5