4-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-6-(propan-2-yl)pyrimidin-2-amine

• ChemBase ID: 403135
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: n1c([nH]nc1C1COCC1)c1nc(nc(c1)C(C)C)N
• Canonical SMILES: Nc1nc(cc(n1)c1[nH]nc(n1)C1COCC1)C(C)C
• InChI: InChI=1S/C13H18N6O/c1-7(2)9-5-10(16-13(14)15-9)12-17-11(18-19-12)8-3-4-20-6-8/h5,7-8H,3-4,6H2,1-2H3,(H2,14,15,16)(H,17,18,19)
• InChIKey: DAQGYBJMCYTLAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]-6-(propan-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-isopropyl-6-[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]pyrimidin-2-amine
• Synonyms: 4-isopropyl-6-[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.090335
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8735261
• LogD (pH = 7.4): 1.7988752
• Log P: 1.8770553
• Molar Refractivity: 87.3728 cm^3
• Polarizability: 28.599955 Å^3
• Polar Surface Area: 102.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.52
• LOG S: -2.5
• Polar Surface Area: 102.6 Å^2
• Rotatable Bonds: 3