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

• ChemBase ID: 570371
• Molecular Formular: C19H15N5O
• Molecular Mass: 329.3553
• Monoisotopic Mass: 329.12766013
• SMILES: n1(c2c(CNC(=O)c3cnccc3)cccn2)cnc2c1cccc2
• Canonical SMILES: O=C(c1cccnc1)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C19H15N5O/c25-19(15-6-3-9-20-11-15)22-12-14-5-4-10-21-18(14)24-13-23-16-7-1-2-8-17(16)24/h1-11,13H,12H2,(H,22,25)
• InChIKey: FLGDHABCMMRZJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.744371
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9493
• LogD (pH = 7.4): 2.0967479
• Log P: 2.0990407
• Molar Refractivity: 104.5495 cm^3
• Polarizability: 36.723896 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.03
• LOG S: -4.26
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4