5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

• ChemBase ID: 646775
• Molecular Formular: C19H18N6O2
• Molecular Mass: 362.38522
• Monoisotopic Mass: 362.14912385
• SMILES: c1(C(=O)N2CC=C(CC2)c2ccccc2)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C19H18N6O2/c26-18-16(10-21-17(23-18)11-25-13-20-12-22-25)19(27)24-8-6-15(7-9-24)14-4-2-1-3-5-14/h1-6,10,12-13H,7-9,11H2,(H,21,23,26)
• InChIKey: PIRJWPKEEQZFPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• IUPAC Traditional name: 5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)-2-(1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol
• Synonyms: 5-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.768276
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.38346
• LogD (pH = 7.4): 2.3834922
• Log P: 2.3836758
• Molar Refractivity: 113.5709 cm^3
• Polarizability: 37.196564 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.13
• LOG S: -3.26
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4