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

• ChemBase ID: 410398
• Molecular Formular: C17H15F3N4
• Molecular Mass: 332.3230096
• Monoisotopic Mass: 332.12488116
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NCc1cc2c(nc1)cccc2
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1cnc2c(c1)cccc2)(F)F
• InChI: InChI=1S/C17H15F3N4/c18-17(19,20)7-5-14-6-8-21-16(24-14)23-11-12-9-13-3-1-2-4-15(13)22-10-12/h1-4,6,8-10H,5,7,11H2,(H,21,23,24)
• InChIKey: CDCSSDYJCCEFRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.703408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5164325
• LogD (pH = 7.4): 3.549631
• Log P: 3.5500636
• Molar Refractivity: 85.9987 cm^3
• Polarizability: 32.30148 Å^3
• Polar Surface Area: 50.7 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: 2.89
• LOG S: -4.09
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5