N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 507844
• Molecular Formular: C18H16N4O3
• Molecular Mass: 336.34464
• Monoisotopic Mass: 336.12224039
• SMILES: c1(ncc(C(=O)NCC(c2ccc(cc2)O)O)cn1)c1cnccc1
• Canonical SMILES: Oc1ccc(cc1)C(CNC(=O)c1cnc(nc1)c1cccnc1)O
• InChI: InChI=1S/C18H16N4O3/c23-15-5-3-12(4-6-15)16(24)11-22-18(25)14-9-20-17(21-10-14)13-2-1-7-19-8-13/h1-10,16,23-24H,11H2,(H,22,25)
• InChIKey: YGQNWVTXLYFVDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.471493
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.98434347
• LogD (pH = 7.4): 0.9889512
• Log P: 0.99271053
• Molar Refractivity: 102.5076 cm^3
• Polarizability: 35.2607 Å^3
• Polar Surface Area: 108.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.32
• LOG S: -2.66
• Polar Surface Area: 108.23 Å^2
• Rotatable Bonds: 5