N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(methylamino)pyridine-4-carboxamide

• ChemBase ID: 726626
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: n1nc2c(n1CCCNC(=O)c1cc(ncc1)NC)cccc2
• Canonical SMILES: CNc1nccc(c1)C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C16H18N6O/c1-17-15-11-12(7-9-18-15)16(23)19-8-4-10-22-14-6-3-2-5-13(14)20-21-22/h2-3,5-7,9,11H,4,8,10H2,1H3,(H,17,18)(H,19,23)
• InChIKey: AEOOLUHAVDMQRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(methylamino)pyridine-4-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-2-(methylamino)pyridine-4-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-2-(methylamino)isonicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.338793
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1130399
• LogD (pH = 7.4): 1.2091333
• Log P: 1.2105185
• Molar Refractivity: 100.554 cm^3
• Polarizability: 33.802128 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.12
• LOG S: -3.27
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6