N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase ID: 409170
• Molecular Formular: C21H19N5O3
• Molecular Mass: 389.40726
• Monoisotopic Mass: 389.14878949
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)c1c(nc(nc1)COc1ccccc1)O)C
• Canonical SMILES: Oc1nc(COc2ccccc2)ncc1C(=O)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C21H19N5O3/c1-13(19-24-16-9-5-6-10-17(16)25-19)23-20(27)15-11-22-18(26-21(15)28)12-29-14-7-3-2-4-8-14/h2-11,13H,12H2,1H3,(H,23,27)(H,24,25)(H,22,26,28)
• InChIKey: DEDNYUQAFPYUAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide
• Synonyms: N-[1-(1H-benzimidazol-2-yl)ethyl]-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.506288
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.686231
• LogD (pH = 7.4): 3.794313
• Log P: 3.796253
• Molar Refractivity: 106.9223 cm^3
• Polarizability: 41.68386 Å^3
• Polar Surface Area: 113.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.77
• LOG S: -4.41
• Polar Surface Area: 113.02 Å^2
• Rotatable Bonds: 6