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

• ChemBase ID: 859614
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: n1c(c(C(=O)NCc2n(cnn2)CCC)cnc1c1cc(ccc1)C)O
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1cnc(nc1O)c1cccc(c1)C
• InChI: InChI=1S/C18H20N6O2/c1-3-7-24-11-21-23-15(24)10-20-17(25)14-9-19-16(22-18(14)26)13-6-4-5-12(2)8-13/h4-6,8-9,11H,3,7,10H2,1-2H3,(H,20,25)(H,19,22,26)
• InChIKey: NTGYDJVKFDSQMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.7819195
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6112685
• LogD (pH = 7.4): 2.611214
• Log P: 2.6113904
• Molar Refractivity: 110.724 cm^3
• Polarizability: 36.851986 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: 2.13
• LOG S: -3.59
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 6