N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase ID: 580214
• Molecular Formular: C17H19F3N4
• Molecular Mass: 336.3547696
• Monoisotopic Mass: 336.15618129
• SMILES: C(c1nc(ncc1)NCCN1CC(CC1)c1ccccc1)(F)(F)F
• Canonical SMILES: FC(c1ccnc(n1)NCCN1CCC(C1)c1ccccc1)(F)F
• InChI: InChI=1S/C17H19F3N4/c18-17(19,20)15-6-8-21-16(23-15)22-9-11-24-10-7-14(12-24)13-4-2-1-3-5-13/h1-6,8,14H,7,9-12H2,(H,21,22,23)
• InChIKey: FTBXJWKEGAUDPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.875384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3183041
• LogD (pH = 7.4): 2.002983
• Log P: 3.3882172
• Molar Refractivity: 88.5905 cm^3
• Polarizability: 32.063503 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.99
• LOG S: -3.52
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6