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

• ChemBase ID: 325908
• Molecular Formular: C13H13F3N4
• Molecular Mass: 282.2643296
• Monoisotopic Mass: 282.1092311
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NCc1cnccc1
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1cccnc1)(F)F
• InChI: InChI=1S/C13H13F3N4/c14-13(15,16)5-3-11-4-7-18-12(20-11)19-9-10-2-1-6-17-8-10/h1-2,4,6-8H,3,5,9H2,(H,18,19,20)
• InChIKey: XGTASAOXQPZJKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 24.959942 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.704296
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.087975
• LogD (pH = 7.4): 2.1735406
• Log P: 2.1747365
• Molar Refractivity: 69.9205 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 1.53
• LOG S: -1.27