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

• ChemBase ID: 604443
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)CCc1c(nc(nc1C)O)C)CC
• Canonical SMILES: CCN(C(=O)CCc1c(C)nc(nc1C)O)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C21H27N5O2/c1-5-26(11-10-19-24-17-8-6-13(2)12-18(17)25-19)20(27)9-7-16-14(3)22-21(28)23-15(16)4/h6,8,12H,5,7,9-11H2,1-4H3,(H,24,25)(H,22,23,28)
• InChIKey: SVPJJRMEPHXLMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.05419
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.161546
• LogD (pH = 7.4): 2.5913966
• Log P: 2.6015627
• Molar Refractivity: 108.6957 cm^3
• Polarizability: 42.44624 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.68
• LOG S: -4.27
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 7