5-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine

• ChemBase ID: 591390
• Molecular Formular: C13H14N6OS
• Molecular Mass: 302.35486
• Monoisotopic Mass: 302.0949801
• SMILES: c12c(N3Cc4c(nc(s4)N)CC3)nc(nc1oc(n2)C)C
• Canonical SMILES: Cc1nc(N2CCc3c(C2)sc(n3)N)c2c(n1)oc(n2)C
• InChI: InChI=1S/C13H14N6OS/c1-6-15-11(10-12(16-6)20-7(2)17-10)19-4-3-8-9(5-19)21-13(14)18-8/h3-5H2,1-2H3,(H2,14,18)
• InChIKey: ITEOGQGJFDHTSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• IUPAC Traditional name: 5-{dimethyl-[1,3]oxazolo[5,4-d]pyrimidin-7-yl}-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine
• Synonyms: 5-(2,5-dimethyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.750534
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8885642
• LogD (pH = 7.4): 1.9256591
• Log P: 1.926154
• Molar Refractivity: 79.6578 cm^3
• Polarizability: 29.34474 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.7
• LOG S: -3.65
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 1