(2S,4S)-4-[(3-cyanopyridin-2-yl)amino]-N-ethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 549004
• Molecular Formular: C19H23N5OS
• Molecular Mass: 369.48382
• Monoisotopic Mass: 369.16233138
• SMILES: N1([C@H](C(=O)NCC)C[C@H](Nc2c(C#N)cccn2)C1)Cc1sc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(s1)C)Nc1ncccc1C#N
• InChI: InChI=1S/C19H23N5OS/c1-3-21-19(25)17-9-15(23-18-14(10-20)5-4-8-22-18)11-24(17)12-16-7-6-13(2)26-16/h4-8,15,17H,3,9,11-12H2,1-2H3,(H,21,25)(H,22,23)/t15-,17-/m0/s1
• InChIKey: HCJYDYGHYKDEDC-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[(3-cyanopyridin-2-yl)amino]-N-ethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-[(3-cyanopyridin-2-yl)amino]-N-ethyl-1-[(5-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(3-cyanopyridin-2-yl)amino]-N-ethyl-1-[(5-methyl-2-thienyl)methyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.368366
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6125324
• LogD (pH = 7.4): 2.1470582
• Log P: 2.392448
• Molar Refractivity: 104.5719 cm^3
• Polarizability: 39.15694 Å^3
• Polar Surface Area: 81.05 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: 1.83
• LOG S: -3.72
• Polar Surface Area: 81.05 Å^2
• Rotatable Bonds: 6