2-{[2-(1H-1,3-benzodiazol-2-yl)ethyl]amino}pyridine-3-carboxamide

• ChemBase ID: 721689
• Molecular Formular: C15H15N5O
• Molecular Mass: 281.3125
• Monoisotopic Mass: 281.12766013
• SMILES: n1c([nH]c2c1cccc2)CCNc1c(C(=O)N)cccn1
• Canonical SMILES: NC(=O)c1cccnc1NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H15N5O/c16-14(21)10-4-3-8-17-15(10)18-9-7-13-19-11-5-1-2-6-12(11)20-13/h1-6,8H,7,9H2,(H2,16,21)(H,17,18)(H,19,20)
• InChIKey: YGGIDXKUBDYDQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.416431
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.82444096
• LogD (pH = 7.4): 1.6223274
• Log P: 1.6443598
• Molar Refractivity: 81.0363 cm^3
• Polarizability: 30.91551 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.01
• LOG S: -2.97
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5