N-[(3S)-1-benzylpyrrolidin-3-yl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase ID: 440354
• Molecular Formular: C16H17F3N4
• Molecular Mass: 322.3281896
• Monoisotopic Mass: 322.14053122
• SMILES: n1c(C(F)(F)F)nccc1N[C@@H]1CN(Cc2ccccc2)CC1
• Canonical SMILES: FC(c1nccc(n1)N[C@H]1CCN(C1)Cc1ccccc1)(F)F
• InChI: InChI=1S/C16H17F3N4/c17-16(18,19)15-20-8-6-14(22-15)21-13-7-9-23(11-13)10-12-4-2-1-3-5-12/h1-6,8,13H,7,9-11H2,(H,20,21,22)/t13-/m0/s1
• InChIKey: LVUICLFSYRFYCN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.48
• LOG S: -2.46
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 0.55286735
• LogD (pH = 7.4): 2.3283517
• Log P: 3.4893682
• Molar Refractivity: 84.0625 cm^3
• Polarizability: 30.31125 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 18.200129
• H Acceptors: 4
• H Donor: 1