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

• ChemBase ID: 559168
• Molecular Formular: C13H16N6OS
• Molecular Mass: 304.37074
• Monoisotopic Mass: 304.11063016
• SMILES: c12c(nc(nc2NCCCc2nc(sc2)N)C)oc(n1)C
• Canonical SMILES: Cc1nc(NCCCc2csc(n2)N)c2c(n1)oc(n2)C
• InChI: InChI=1S/C13H16N6OS/c1-7-16-11(10-12(17-7)20-8(2)18-10)15-5-3-4-9-6-21-13(14)19-9/h6H,3-5H2,1-2H3,(H2,14,19)(H,15,16,17)
• InChIKey: REDCMOXTGSVNHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.594055
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5325536
• LogD (pH = 7.4): 1.6222001
• Log P: 1.6234777
• Molar Refractivity: 81.8393 cm^3
• Polarizability: 30.057354 Å^3
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.92
• LOG S: -3.92
• Polar Surface Area: 102.75 Å^2
• Rotatable Bonds: 5