(2S)-2-{[(6-cyanopyridin-3-yl)carbamoyl]amino}-3-methylbutanamide

• ChemBase ID: 761673
• Molecular Formular: C12H15N5O2
• Molecular Mass: 261.2798
• Monoisotopic Mass: 261.12257475
• SMILES: C(=O)(N[C@H](C(=O)N)C(C)C)Nc1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N[C@H](C(=O)N)C(C)C
• InChI: InChI=1S/C12H15N5O2/c1-7(2)10(11(14)18)17-12(19)16-9-4-3-8(5-13)15-6-9/h3-4,6-7,10H,1-2H3,(H2,14,18)(H2,16,17,19)/t10-/m0/s1
• InChIKey: CGNDESRZRFOZPT-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(6-cyanopyridin-3-yl)carbamoyl]amino}-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-{[(6-cyanopyridin-3-yl)carbamoyl]amino}-3-methylbutanamide
• Synonyms: N~2~-{[(6-cyanopyridin-3-yl)amino]carbonyl}-L-valinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.082435
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2526592
• LogD (pH = 7.4): 0.25265244
• Log P: 0.25266096
• Molar Refractivity: 69.0834 cm^3
• Polarizability: 25.917715 Å^3
• Polar Surface Area: 120.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.34
• LOG S: -2.97
• Polar Surface Area: 120.9 Å^2
• Rotatable Bonds: 4