N'-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-N,N-dimethylbutanediamide

• ChemBase ID: 702646
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: n1(c2c(CNC(=O)CCC(=O)N(C)C)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(NCc1cccnc1n1cnc2c1cccc2)CCC(=O)N(C)C
• InChI: InChI=1S/C19H21N5O2/c1-23(2)18(26)10-9-17(25)21-12-14-6-5-11-20-19(14)24-13-22-15-7-3-4-8-16(15)24/h3-8,11,13H,9-10,12H2,1-2H3,(H,21,25)
• InChIKey: CAPYUVAEYPREQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-N,N-dimethylbutanediamide
• IUPAC Traditional name: N'-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-N,N-dimethylsuccinamide
• Synonyms: N'-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-N,N-dimethylsuccinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.471209
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78314936
• LogD (pH = 7.4): 0.9255827
• Log P: 0.9278109
• Molar Refractivity: 108.5448 cm^3
• Polarizability: 38.65169 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.82
• LOG S: -2.88
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6