2-{4-methyl-6-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-yl}phenol

• ChemBase ID: 725351
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c1(nc(N2CCC(n3cnnc3)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C18H20N6O/c1-13-10-17(22-18(21-13)15-4-2-3-5-16(15)25)23-8-6-14(7-9-23)24-11-19-20-12-24/h2-5,10-12,14,25H,6-9H2,1H3
• InChIKey: QJKMWDCBKZBHIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-methyl-6-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-yl}phenol
• IUPAC Traditional name: 2-{4-methyl-6-[4-(1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-yl}phenol
• Synonyms: 2-{4-methyl-6-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.347652
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.60495
• LogD (pH = 7.4): 1.5483795
• Log P: 1.7571956
• Molar Refractivity: 109.0366 cm^3
• Polarizability: 36.24795 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.0
• LOG S: -2.17
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3