(2S,4S)-4-amino-N-ethyl-1-[2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 725846
• Molecular Formular: C16H23F3N6O
• Molecular Mass: 372.3886296
• Monoisotopic Mass: 372.18854405
• SMILES: c1(nc(nc(c1)C(F)(F)F)N1CCCC1)N1[C@H](C(=O)NCC)C[C@@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1c1nc(nc(c1)C(F)(F)F)N1CCCC1)N
• InChI: InChI=1S/C16H23F3N6O/c1-2-21-14(26)11-7-10(20)9-25(11)13-8-12(16(17,18)19)22-15(23-13)24-5-3-4-6-24/h8,10-11H,2-7,9,20H2,1H3,(H,21,26)/t10-,11-/m0/s1
• InChIKey: DPHXDFATCWASHD-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-[2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-[2-(pyrrolidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-ethyl-1-[2-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.667961
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1768796
• LogD (pH = 7.4): -0.32337263
• Log P: 1.8232621
• Molar Refractivity: 92.7955 cm^3
• Polarizability: 33.559887 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -3.3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5