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

• ChemBase ID: 748202
• Molecular Formular: C10H15N7O
• Molecular Mass: 249.2724
• Monoisotopic Mass: 249.13380814
• SMILES: [nH]1c(n[nH]c1=O)C(Nc1nc(ncc1CC)N)C
• Canonical SMILES: CCc1cnc(nc1NC(c1n[nH]c(=O)[nH]1)C)N
• InChI: InChI=1S/C10H15N7O/c1-3-6-4-12-9(11)14-8(6)13-5(2)7-15-10(18)17-16-7/h4-5H,3H2,1-2H3,(H3,11,12,13,14)(H2,15,16,17,18)
• InChIKey: QKBXYEWWRJSCFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.404493
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.5986517
• LogD (pH = 7.4): 0.43260333
• Log P: 0.45048028
• Molar Refractivity: 68.6186 cm^3
• Polarizability: 24.218107 Å^3
• Polar Surface Area: 117.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.06
• LOG S: -2.27
• Polar Surface Area: 125.37 Å^2
• Rotatable Bonds: 4