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

• ChemBase ID: 784053
• Molecular Formular: C16H25N7O2
• Molecular Mass: 347.4154
• Monoisotopic Mass: 347.20697308
• SMILES: n1(c(n[nH]c1=O)CC1CCN(c2cc(ncn2)NCCO)CC1)CC
• Canonical SMILES: OCCNc1ncnc(c1)N1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C16H25N7O2/c1-2-23-15(20-21-16(23)25)9-12-3-6-22(7-4-12)14-10-13(17-5-8-24)18-11-19-14/h10-12,24H,2-9H2,1H3,(H,21,25)(H,17,18,19)
• InChIKey: MEOFNZVIRBIGOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.517848
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.7860054
• LogD (pH = 7.4): 0.4783713
• Log P: 0.63505393
• Molar Refractivity: 97.3882 cm^3
• Polarizability: 35.211597 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.11
• LOG S: -3.14
• Polar Surface Area: 111.96 Å^2
• Rotatable Bonds: 7