N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase ID: 763526
• Molecular Formular: C14H16F3N3
• Molecular Mass: 283.2921496
• Monoisotopic Mass: 283.12963219
• SMILES: C(c1nc(ncc1)NCC[C@H]1[C@H]2C=C[C@H](C2)C1)(F)(F)F
• Canonical SMILES: FC(c1ccnc(n1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2)(F)F
• InChI: InChI=1S/C14H16F3N3/c15-14(16,17)12-4-6-19-13(20-12)18-5-3-11-8-9-1-2-10(11)7-9/h1-2,4,6,9-11H,3,5,7-8H2,(H,18,19,20)/t9-,10+,11-/m1/s1
• InChIKey: JALFRVZXMBXBOK-OUAUKWLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC Traditional name: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine
• Synonyms: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-4-(trifluoromethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.454538
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.248933
• LogD (pH = 7.4): 3.2497087
• Log P: 3.2497187
• Molar Refractivity: 72.6974 cm^3
• Polarizability: 25.655169 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.31
• LOG S: -4.95
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 5