(2R)-2-amino-3-(ethylsulfanyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide

• ChemBase ID: 389255
• Molecular Formular: C13H18N4OS
• Molecular Mass: 278.37322
• Monoisotopic Mass: 278.12013222
• SMILES: n12c(c(cn1)CNC(=O)[C@@H](N)CSCC)cccc2
• Canonical SMILES: CCSC[C@@H](C(=O)NCc1cnn2c1cccc2)N
• InChI: InChI=1S/C13H18N4OS/c1-2-19-9-11(14)13(18)15-7-10-8-16-17-6-4-3-5-12(10)17/h3-6,8,11H,2,7,9,14H2,1H3,(H,15,18)/t11-/m0/s1
• InChIKey: YALWWTHNPRVPTR-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(ethylsulfanyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide
• IUPAC Traditional name: (2R)-2-amino-3-(ethylsulfanyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide
• Synonyms: S-ethyl-N~1~-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-L-cysteinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.072709
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6551481
• LogD (pH = 7.4): 0.03598662
• Log P: 0.7810236
• Molar Refractivity: 88.9238 cm^3
• Polarizability: 30.789837 Å^3
• Polar Surface Area: 72.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.44
• LOG S: -2.46
• Polar Surface Area: 72.42 Å^2
• Rotatable Bonds: 6