6-methoxy-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrimidin-4-amine

• ChemBase ID: 335307
• Molecular Formular: C13H17N5OS
• Molecular Mass: 291.37198
• Monoisotopic Mass: 291.11538119
• SMILES: c12=NCCCn1c(cs2)CCNc1ncnc(c1)OC
• Canonical SMILES: COc1ncnc(c1)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C13H17N5OS/c1-19-12-7-11(16-9-17-12)14-5-3-10-8-20-13-15-4-2-6-18(10)13/h7-9H,2-6H2,1H3,(H,14,16,17)
• InChIKey: DCNNKEVBYLVRDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-methoxy-N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)pyrimidin-4-amine
• Synonyms: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-6-methoxypyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.596136
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.72417396
• LogD (pH = 7.4): 0.6198415
• Log P: 0.73738146
• Molar Refractivity: 84.0496 cm^3
• Polarizability: 30.199919 Å^3
• Polar Surface Area: 62.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -3.65
• Polar Surface Area: 62.64 Å^2
• Rotatable Bonds: 5