3-{1-[6-(dimethylamino)pyrimidin-4-yl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 378754
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: n1(c(n[nH]c1=O)C1CN(c2cc(ncn2)N(C)C)CCC1)c1ccccc1
• Canonical SMILES: CN(c1ncnc(c1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H23N7O/c1-24(2)16-11-17(21-13-20-16)25-10-6-7-14(12-25)18-22-23-19(27)26(18)15-8-4-3-5-9-15/h3-5,8-9,11,13-14H,6-7,10,12H2,1-2H3,(H,23,27)
• InChIKey: PLSNDRFOYYYWSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.63139
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8637617
• LogD (pH = 7.4): 3.0916717
• Log P: 3.2288783
• Molar Refractivity: 105.6306 cm^3
• Polarizability: 38.588154 Å^3
• Polar Surface Area: 76.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -2.98
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 4