2-methyl-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 339555
• Molecular Formular: C12H14N6OS
• Molecular Mass: 290.34416
• Monoisotopic Mass: 290.0949801
• SMILES: c12nc(oc1ncnc2NCc1c(nns1)C(C)C)C
• Canonical SMILES: Cc1oc2c(n1)c(ncn2)NCc1snnc1C(C)C
• InChI: InChI=1S/C12H14N6OS/c1-6(2)9-8(20-18-17-9)4-13-11-10-12(15-5-14-11)19-7(3)16-10/h5-6H,4H2,1-3H3,(H,13,14,15)
• InChIKey: XLEDVHHISNPKGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.660978
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7744073
• LogD (pH = 7.4): 1.7746568
• Log P: 1.77466
• Molar Refractivity: 76.7756 cm^3
• Polarizability: 28.174292 Å^3
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.58
• LOG S: -2.94
• Polar Surface Area: 89.62 Å^2
• Rotatable Bonds: 4