2-{[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]amino}pyridine-3-carboxamide

• ChemBase ID: 852331
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCNc1c(C(=O)N)cccn1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNc1ncccc1C(=O)N
• InChI: InChI=1S/C16H17N5O2/c1-23-10-4-5-12-13(9-10)21-14(20-12)6-8-19-16-11(15(17)22)3-2-7-18-16/h2-5,7,9H,6,8H2,1H3,(H2,17,22)(H,18,19)(H,20,21)
• InChIKey: JBNISTIGIKKAIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]amino}pyridine-3-carboxamide
• IUPAC Traditional name: 2-{[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]amino}pyridine-3-carboxamide
• Synonyms: 2-{[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]amino}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.354767
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.47422928
• LogD (pH = 7.4): 1.4481254
• Log P: 1.4866886
• Molar Refractivity: 87.4995 cm^3
• Polarizability: 33.432453 Å^3
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.31
• LOG S: -3.44
• Polar Surface Area: 105.92 Å^2
• Rotatable Bonds: 6