2-{4-methyl-6-[4-(1H-1,2,3-triazole-5-carbonyl)piperazin-1-yl]pyrimidin-2-yl}phenol

• ChemBase ID: 605064
• Molecular Formular: C18H19N7O2
• Molecular Mass: 365.38916
• Monoisotopic Mass: 365.16002288
• SMILES: c1(nc(N2CCN(C(=O)c3[nH]nnc3)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCN(CC1)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C18H19N7O2/c1-12-10-16(21-17(20-12)13-4-2-3-5-15(13)26)24-6-8-25(9-7-24)18(27)14-11-19-23-22-14/h2-5,10-11,26H,6-9H2,1H3,(H,19,22,23)
• InChIKey: NHVZITBTADCPHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-methyl-6-[4-(1H-1,2,3-triazole-5-carbonyl)piperazin-1-yl]pyrimidin-2-yl}phenol
• IUPAC Traditional name: 2-{4-methyl-6-[4-(3H-1,2,3-triazole-4-carbonyl)piperazin-1-yl]pyrimidin-2-yl}phenol
• Synonyms: 2-{4-methyl-6-[4-(1H-1,2,3-triazol-5-ylcarbonyl)-1-piperazinyl]-2-pyrimidinyl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.1810074
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.3107388
• LogD (pH = 7.4): 0.22271201
• Log P: 1.3144186
• Molar Refractivity: 112.3616 cm^3
• Polarizability: 37.358677 Å^3
• Polar Surface Area: 111.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.47
• LOG S: -1.69
• Polar Surface Area: 111.13 Å^2
• Rotatable Bonds: 3