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

• ChemBase ID: 863800
• Molecular Formular: C10H15N7O
• Molecular Mass: 249.2724
• Monoisotopic Mass: 249.13380814
• SMILES: n1(c(=O)[nH]nc1CCNc1nc(ncc1C)N)C
• Canonical SMILES: Nc1ncc(c(n1)NCCc1n[nH]c(=O)n1C)C
• InChI: InChI=1S/C10H15N7O/c1-6-5-13-9(11)14-8(6)12-4-3-7-15-16-10(18)17(7)2/h5H,3-4H2,1-2H3,(H,16,18)(H3,11,12,13,14)
• InChIKey: NNKRZKAGAZODRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.972601
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2001303
• LogD (pH = 7.4): -0.12505287
• Log P: 0.08241198
• Molar Refractivity: 69.1198 cm^3
• Polarizability: 24.21895 Å^3
• Polar Surface Area: 108.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.88
• LOG S: -2.1
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 4