N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2-(methylamino)acetamide

• ChemBase ID: 601998
• Molecular Formular: C15H22N4O
• Molecular Mass: 274.36138
• Monoisotopic Mass: 274.17936134
• SMILES: n1c2c([nH]c1CCCNC(=O)CNC)ccc(c2C)C
• Canonical SMILES: CNCC(=O)NCCCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C15H22N4O/c1-10-6-7-12-15(11(10)2)19-13(18-12)5-4-8-17-14(20)9-16-3/h6-7,16H,4-5,8-9H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: DFRVWWZQNCPWOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2-(methylamino)acetamide
• IUPAC Traditional name: N-[3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)propyl]-2-(methylamino)acetamide
• Synonyms: N~1~-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]-N~2~-methylglycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.609867
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.2968876
• LogD (pH = 7.4): -0.09879953
• Log P: 1.3382528
• Molar Refractivity: 79.8838 cm^3
• Polarizability: 31.965801 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.2
• LOG S: -2.23
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 6