2-(methylamino)-N-[2-(pyridin-3-ylformamido)ethyl]pyridine-4-carboxamide

• ChemBase ID: 593457
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: C(=O)(c1cnccc1)NCCNC(=O)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C15H17N5O2/c1-16-13-9-11(4-6-18-13)14(21)19-7-8-20-15(22)12-3-2-5-17-10-12/h2-6,9-10H,7-8H2,1H3,(H,16,18)(H,19,21)(H,20,22)
• InChIKey: UPAPAZZAWGTPDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-[2-(pyridin-3-ylformamido)ethyl]pyridine-4-carboxamide
• IUPAC Traditional name: 2-(methylamino)-N-[2-(pyridin-3-ylformamido)ethyl]pyridine-4-carboxamide
• Synonyms: N-(2-{[2-(methylamino)isonicotinoyl]amino}ethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.708575
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5466495
• LogD (pH = 7.4): -0.44595274
• Log P: -0.44450977
• Molar Refractivity: 84.2907 cm^3
• Polarizability: 30.49246 Å^3
• Polar Surface Area: 96.01 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: 0.38
• LOG S: -1.71
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 6