(2S,4S)-4-amino-1-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase ID: 864787
• Molecular Formular: C14H21F3N6O
• Molecular Mass: 346.3513496
• Monoisotopic Mass: 346.17289398
• SMILES: c1(nc(nc(c1)C(F)(F)F)N(C)C)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)N(C)C)N
• InChI: InChI=1S/C14H21F3N6O/c1-4-19-12(24)9-5-8(18)7-23(9)11-6-10(14(15,16)17)20-13(21-11)22(2)3/h6,8-9H,4-5,7,18H2,1-3H3,(H,19,24)/t8-,9-/m0/s1
• InChIKey: COYJCRMDFLXDGG-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.594107
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5830978
• LogD (pH = 7.4): -0.729174
• Log P: 1.4174646
• Molar Refractivity: 85.2545 cm^3
• Polarizability: 30.636383 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: 1.18
• LOG S: -2.73
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 5