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

• ChemBase ID: 570819
• Molecular Formular: C16H16N4O
• Molecular Mass: 280.32444
• Monoisotopic Mass: 280.13241115
• SMILES: n1(c2c(CNC(=O)CC)cccn2)cnc2c1cccc2
• Canonical SMILES: CCC(=O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C16H16N4O/c1-2-15(21)18-10-12-6-5-9-17-16(12)20-11-19-13-7-3-4-8-14(13)20/h3-9,11H,2,10H2,1H3,(H,18,21)
• InChIKey: FVVYHXLHZQEVPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.5148115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.018413
• LogD (pH = 7.4): 2.1608462
• Log P: 2.1630745
• Molar Refractivity: 90.6628 cm^3
• Polarizability: 31.931807 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -3.08
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3