4-hydroxy-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide

• ChemBase ID: 447735
• Molecular Formular: C20H24N6O2
• Molecular Mass: 380.44356
• Monoisotopic Mass: 380.19607404
• SMILES: c1(ncnn1C)C(NC(=O)c1c(nc(nc1)c1ccc(cc1)C)O)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1cnc(nc1O)c1ccc(cc1)C)C
• InChI: InChI=1S/C20H24N6O2/c1-12(2)9-16(18-22-11-23-26(18)4)24-19(27)15-10-21-17(25-20(15)28)14-7-5-13(3)6-8-14/h5-8,10-12,16H,9H2,1-4H3,(H,24,27)(H,21,25,28)
• InChIKey: MZBLAQVJHQNMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-(4-methylphenyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.787608
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.162816
• LogD (pH = 7.4): 4.162688
• Log P: 4.162861
• Molar Refractivity: 129.6287 cm^3
• Polarizability: 40.51779 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.83
• LOG S: -4.39
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 6