N2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyrimidine-2,4-diamine

• ChemBase ID: 492257
• Molecular Formular: C15H17F3N6
• Molecular Mass: 338.3308896
• Monoisotopic Mass: 338.14667923
• SMILES: n1c(nccc1N)NC1CN(c2ncc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: Nc1ccnc(n1)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C15H17F3N6/c16-15(17,18)10-3-4-13(21-8-10)24-7-1-2-11(9-24)22-14-20-6-5-12(19)23-14/h3-6,8,11H,1-2,7,9H2,(H3,19,20,22,23)
• InChIKey: FTILVZSYNRNCDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyrimidine-2,4-diamine
• IUPAC Traditional name: N2-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}pyrimidine-2,4-diamine
• Synonyms: N~2~-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-2,4-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.872561
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0944037
• LogD (pH = 7.4): 2.3488362
• Log P: 2.5967941
• Molar Refractivity: 87.7351 cm^3
• Polarizability: 30.288631 Å^3
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.73
• LOG S: -3.15
• Polar Surface Area: 79.96 Å^2
• Rotatable Bonds: 3