1-{3-methyl-5-[2-(methylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase ID: 704736
• Molecular Formular: C12H18N6O
• Molecular Mass: 262.31092
• Monoisotopic Mass: 262.15420923
• SMILES: n1(c(nc(n1)C)c1cnc(nc1)NC)CC(O)CC
• Canonical SMILES: CCC(Cn1nc(nc1c1cnc(nc1)NC)C)O
• InChI: InChI=1S/C12H18N6O/c1-4-10(19)7-18-11(16-8(2)17-18)9-5-14-12(13-3)15-6-9/h5-6,10,19H,4,7H2,1-3H3,(H,13,14,15)
• InChIKey: COBDTMLATNWMFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-methyl-5-[2-(methylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl}butan-2-ol
• IUPAC Traditional name: 1-{3-methyl-5-[2-(methylamino)pyrimidin-5-yl]-1,2,4-triazol-1-yl}butan-2-ol
• Synonyms: 1-{3-methyl-5-[2-(methylamino)pyrimidin-5-yl]-1H-1,2,4-triazol-1-yl}butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.707294
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.6580396
• LogD (pH = 7.4): 0.6582981
• Log P: 0.6583014
• Molar Refractivity: 95.9007 cm^3
• Polarizability: 27.40485 Å^3
• Polar Surface Area: 88.75 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: 0.08
• LOG S: -2.49
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 5