2-(1H-1,3-benzodiazol-1-yl)-N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]acetamide

• ChemBase ID: 819278
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: n1(cnc2c1cccc2)CC(=O)NCCc1nc([nH]c(=O)c1)C
• Canonical SMILES: O=C(Cn1cnc2c1cccc2)NCCc1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C16H17N5O2/c1-11-19-12(8-15(22)20-11)6-7-17-16(23)9-21-10-18-13-4-2-3-5-14(13)21/h2-5,8,10H,6-7,9H2,1H3,(H,17,23)(H,19,20,22)
• InChIKey: QQKPDTGYVOQPMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-1-yl)-N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(1,3-benzodiazol-1-yl)-N-[2-(2-methyl-6-oxo-1H-pyrimidin-4-yl)ethyl]acetamide
• Synonyms: 2-(1H-benzimidazol-1-yl)-N-[2-(2-methyl-6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.288312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.672983
• LogD (pH = 7.4): -0.4078436
• Log P: -0.39748758
• Molar Refractivity: 85.9853 cm^3
• Polarizability: 33.390617 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.34
• LOG S: -2.49
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5