2-methyl-6-{1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase ID: 472746
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C19H20N6O2/c1-13-22-16(9-18(26)23-13)14-5-4-8-24(10-14)19(27)15-6-2-3-7-17(15)25-12-20-11-21-25/h2-3,6-7,9,11-12,14H,4-5,8,10H2,1H3,(H,22,23,26)
• InChIKey: SUKOBPHWKPQMGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-{1-[2-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl}pyrimidin-4-ol
• Synonyms: 2-methyl-6-{1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-3-piperidinyl}-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.997149
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9535162
• LogD (pH = 7.4): 1.9536134
• Log P: 1.9536254
• Molar Refractivity: 102.2824 cm^3
• Polarizability: 38.028828 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.96
• LOG S: -2.35
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 3