3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanamide

• ChemBase ID: 553381
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: n1c([nH]c2c1c(ccc2)C)CNC(=O)CCc1c(nc(nc1C)O)C
• Canonical SMILES: O=C(NCc1nc2c([nH]1)cccc2C)CCc1c(C)nc(nc1C)O
• InChI: InChI=1S/C18H21N5O2/c1-10-5-4-6-14-17(10)23-15(22-14)9-19-16(24)8-7-13-11(2)20-18(25)21-12(13)3/h4-6H,7-9H2,1-3H3,(H,19,24)(H,22,23)(H,20,21,25)
• InChIKey: WYKXJVDDNIBJOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(4-methyl-1H-1,3-benzodiazol-2-yl)methyl]propanamide
• Synonyms: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.95199
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5526823
• LogD (pH = 7.4): 1.7801201
• Log P: 1.7840661
• Molar Refractivity: 94.351 cm^3
• Polarizability: 36.922066 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.14
• LOG S: -2.87
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 5