3-(2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}ethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 790050
• Molecular Formular: C11H16N6O2
• Molecular Mass: 264.28374
• Monoisotopic Mass: 264.13347378
• SMILES: n1(c(=O)[nH]nc1CCNc1ncnc(c1)COC)C
• Canonical SMILES: COCc1ncnc(c1)NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C11H16N6O2/c1-17-10(15-16-11(17)18)3-4-12-9-5-8(6-19-2)13-7-14-9/h5,7H,3-4,6H2,1-2H3,(H,16,18)(H,12,13,14)
• InChIKey: FIZMCCGXYVEHQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}ethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}ethyl)-4-methyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-(2-{[6-(methoxymethyl)pyrimidin-4-yl]amino}ethyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.971854
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.34003016
• LogD (pH = 7.4): -0.32490614
• Log P: -0.32362086
• Molar Refractivity: 70.4771 cm^3
• Polarizability: 25.69045 Å^3
• Polar Surface Area: 91.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.71
• LOG S: -1.6
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 6