2-(4-{3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-yl)phenol

• ChemBase ID: 733722
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(n(c(nn1)CO)C)C1CN(c2nc(c3c(O)cccc3)nc(c2)C)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C20H24N6O2/c1-13-10-17(22-19(21-13)15-7-3-4-8-16(15)28)26-9-5-6-14(11-26)20-24-23-18(12-27)25(20)2/h3-4,7-8,10,14,27-28H,5-6,9,11-12H2,1-2H3
• InChIKey: QBSDJAJXIBVBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-yl)phenol
• IUPAC Traditional name: 2-(4-{3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-yl)phenol
• Synonyms: 2-(4-{3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylpyrimidin-2-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3472
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8162025
• LogD (pH = 7.4): 1.7578323
• Log P: 1.9676434
• Molar Refractivity: 119.7414 cm^3
• Polarizability: 40.477226 Å^3
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.74
• LOG S: -2.17
• Polar Surface Area: 100.19 Å^2
• Rotatable Bonds: 4