N-[cyclopropyl(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-hydroxy-2-phenylpyrimidine-5-carboxamide

• ChemBase ID: 489644
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(C(NC(=O)c2c(nc(nc2)c2ccccc2)O)C2CC2)ncnn1CC
• Canonical SMILES: CCn1ncnc1C(C1CC1)NC(=O)c1cnc(nc1O)c1ccccc1
• InChI: InChI=1S/C19H20N6O2/c1-2-25-17(21-11-22-25)15(12-8-9-12)23-18(26)14-10-20-16(24-19(14)27)13-6-4-3-5-7-13/h3-7,10-12,15H,2,8-9H2,1H3,(H,23,26)(H,20,24,27)
• InChIKey: DZLSCUXEFMZLOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7829
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.1950927
• LogD (pH = 7.4): 3.1949594
• Log P: 3.1951344
• Molar Refractivity: 122.8559 cm^3
• Polarizability: 38.03411 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: 1.86
• LOG S: -3.44
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 6