N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase ID: 774725
• Molecular Formular: C12H17F3N4O
• Molecular Mass: 290.2847896
• Monoisotopic Mass: 290.13544584
• SMILES: c1(nc(C(F)(F)F)ccn1)N[C@@H]1[C@H](CN(C1)C)OCC
• Canonical SMILES: CCO[C@H]1CN(C[C@@H]1Nc1nccc(n1)C(F)(F)F)C
• InChI: InChI=1S/C12H17F3N4O/c1-3-20-9-7-19(2)6-8(9)17-11-16-5-4-10(18-11)12(13,14)15/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,17,18)/t8-,9-/m0/s1
• InChIKey: MQLUGYZMDAVKFY-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(3S,4S)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine
• Synonyms: N-[(3S*,4S*)-4-ethoxy-1-methylpyrrolidin-3-yl]-4-(trifluoromethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.418046
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5070873
• LogD (pH = 7.4): 1.2167462
• Log P: 1.7414845
• Molar Refractivity: 69.6464 cm^3
• Polarizability: 25.277514 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.07
• LOG S: -1.2
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 5