2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]acetamide

• ChemBase ID: 782457
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)Cc1c(nc(nc1C)N)C
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H20N6O/c1-10-12(11(2)21-17(18)20-10)9-16(24)19-8-7-15-22-13-5-3-4-6-14(13)23-15/h3-6H,7-9H2,1-2H3,(H,19,24)(H,22,23)(H2,18,20,21)
• InChIKey: YVCATXALNGPYHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.80567
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.13984716
• LogD (pH = 7.4): 0.5312342
• Log P: 0.5377281
• Molar Refractivity: 92.1277 cm^3
• Polarizability: 35.684883 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.61
• LOG S: -2.09
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 5