N-{5H,6H,7H-cyclopenta[b]pyridin-7-yl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 420104
• Molecular Formular: C15H15F3N4
• Molecular Mass: 308.3016096
• Monoisotopic Mass: 308.12488116
• SMILES: c1(NC2c3ncccc3CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)NC1CCc2c1nccc2)(F)F
• InChI: InChI=1S/C15H15F3N4/c16-15(17,18)7-5-11-6-9-20-14(21-11)22-12-4-3-10-2-1-8-19-13(10)12/h1-2,6,8-9,12H,3-5,7H2,(H,20,21,22)
• InChIKey: FECLSIMCSWISHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H-cyclopenta[b]pyridin-7-yl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-{5H,6H,7H-cyclopenta[b]pyridin-7-yl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.63753
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9371877
• LogD (pH = 7.4): 2.9524248
• Log P: 2.952622
• Molar Refractivity: 77.0542 cm^3
• Polarizability: 27.817148 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.99
• LOG S: -1.85
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 4