N-(pyridin-4-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase ID: 788389
• Molecular Formular: C11H9F3N4
• Molecular Mass: 254.2111696
• Monoisotopic Mass: 254.07793097
• SMILES: n1c(C(F)(F)F)nccc1NCc1ccncc1
• Canonical SMILES: FC(c1nccc(n1)NCc1ccncc1)(F)F
• InChI: InChI=1S/C11H9F3N4/c12-11(13,14)10-16-6-3-9(18-10)17-7-8-1-4-15-5-2-8/h1-6H,7H2,(H,16,17,18)
• InChIKey: VJGRNMUCOFTRRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-4-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC Traditional name: N-(pyridin-4-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine
• Synonyms: N-(pyridin-4-ylmethyl)-2-(trifluoromethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 0.13
• LOG S: -0.4
• Polar Surface Area: 50.7 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 18.20483
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1838458
• LogD (pH = 7.4): 2.2928598
• Log P: 2.2944934
• Molar Refractivity: 61.3199 cm^3
• Polarizability: 21.406502 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4