N-ethyl-4-hydroxy-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 671973
• Molecular Formular: C18H20N6O4
• Molecular Mass: 384.3892
• Monoisotopic Mass: 384.15460315
• SMILES: c1(C(=O)N(CC(c2cc(O)ccc2)O)CC)c(nc(nc1)Cn1ncnc1)O
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)Cn1cncn1)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C18H20N6O4/c1-2-23(8-15(26)12-4-3-5-13(25)6-12)18(28)14-7-20-16(22-17(14)27)9-24-11-19-10-21-24/h3-7,10-11,15,25-26H,2,8-9H2,1H3,(H,20,22,27)
• InChIKey: AVZJFTXZZJRSFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-hydroxy-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-ethyl-4-hydroxy-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: N-ethyl-4-hydroxy-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.344964
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.236225
• LogD (pH = 7.4): 1.2316179
• Log P: 1.2365001
• Molar Refractivity: 113.3939 cm^3
• Polarizability: 37.553814 Å^3
• Polar Surface Area: 137.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 3
• Log P: -1.27
• LOG S: -1.65
• Polar Surface Area: 137.49 Å^2
• Rotatable Bonds: 7