N-(furan-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 536256
• Molecular Formular: C12H12F3N3O
• Molecular Mass: 271.2383896
• Monoisotopic Mass: 271.09324668
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NCc1occc1
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1ccco1)(F)F
• InChI: InChI=1S/C12H12F3N3O/c13-12(14,15)5-3-9-4-6-16-11(18-9)17-8-10-2-1-7-19-10/h1-2,4,6-7H,3,5,8H2,(H,16,17,18)
• InChIKey: UVTNVJWJXBZLNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-(furan-2-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-(2-furylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.912236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.439058
• LogD (pH = 7.4): 2.4524815
• Log P: 2.4526556
• Molar Refractivity: 64.4683 cm^3
• Polarizability: 22.836264 Å^3
• Polar Surface Area: 50.95 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: 2.19
• LOG S: -3.05
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 5