2-{[2-(pyridin-3-yl)pyrimidin-5-yl]formamido}hexanamide

• ChemBase ID: 785978
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: C(=O)(c1cnc(nc1)c1cnccc1)NC(C(=O)N)CCCC
• Canonical SMILES: CCCCC(C(=O)N)NC(=O)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C16H19N5O2/c1-2-3-6-13(14(17)22)21-16(23)12-9-19-15(20-10-12)11-5-4-7-18-8-11/h4-5,7-10,13H,2-3,6H2,1H3,(H2,17,22)(H,21,23)
• InChIKey: TZZVLSGVBRSWGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(pyridin-3-yl)pyrimidin-5-yl]formamido}hexanamide
• IUPAC Traditional name: 2-{[2-(pyridin-3-yl)pyrimidin-5-yl]formamido}hexanamide
• Synonyms: N~2~-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]norleucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.141983
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.75968546
• LogD (pH = 7.4): 0.76789796
• Log P: 0.7680046
• Molar Refractivity: 96.0783 cm^3
• Polarizability: 33.02647 Å^3
• Polar Surface Area: 110.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.1
• LOG S: -2.42
• Polar Surface Area: 110.86 Å^2
• Rotatable Bonds: 7