N-[(2,3-difluorophenyl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 652228
• Molecular Formular: C14H12F5N3
• Molecular Mass: 317.257196
• Monoisotopic Mass: 317.0951385
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NCc1c(c(F)ccc1)F
• Canonical SMILES: Fc1cccc(c1F)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C14H12F5N3/c15-11-3-1-2-9(12(11)16)8-21-13-20-7-5-10(22-13)4-6-14(17,18)19/h1-3,5,7H,4,6,8H2,(H,20,21,22)
• InChIKey: HFFBHNLBMHEWHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-difluorophenyl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-[(2,3-difluorophenyl)methyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-(2,3-difluorobenzyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.644854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.663593
• LogD (pH = 7.4): 3.6776307
• Log P: 3.6778128
• Molar Refractivity: 72.5102 cm^3
• Polarizability: 25.456427 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.04
• LOG S: -4.11
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 5