(2S,4S)-4-amino-N-(propan-2-yl)-1-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 664292
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: N1(C(=O)c2cnc(nc2)c2sccc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1cnc(nc1)c1cccs1
• InChI: InChI=1S/C17H21N5O2S/c1-10(2)21-16(23)13-6-12(18)9-22(13)17(24)11-7-19-15(20-8-11)14-4-3-5-25-14/h3-5,7-8,10,12-13H,6,9,18H2,1-2H3,(H,21,23)/t12-,13-/m0/s1
• InChIKey: AJVWVRLTBGBYMX-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-(propan-2-yl)-1-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-[2-(thiophen-2-yl)pyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-isopropyl-1-{[2-(2-thienyl)pyrimidin-5-yl]carbonyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.878868
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7275512
• LogD (pH = 7.4): -1.3943267
• Log P: 0.35063437
• Molar Refractivity: 106.1277 cm^3
• Polarizability: 37.093098 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.17
• LOG S: -2.13
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4