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

• ChemBase ID: 525131
• Molecular Formular: C17H27N7O
• Molecular Mass: 345.44258
• Monoisotopic Mass: 345.22770852
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2cnc(nc2)N(C)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C17H27N7O/c1-4-24-15(20-21-17(24)25)9-13-5-7-23(8-6-13)12-14-10-18-16(19-11-14)22(2)3/h10-11,13H,4-9,12H2,1-3H3,(H,21,25)
• InChIKey: VDEAVBONWOVZSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 98.7638 cm^3
• Polarizability: 36.7735 Å^3
• Polar Surface Area: 76.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.519121
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2049366
• LogD (pH = 7.4): 0.5612476
• Log P: 1.2836455

供应商提供(Chembridge)

• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: -0.1
• LOG S: -2.94