N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

• ChemBase ID: 422217
• Molecular Formular: C15H14F3N5
• Molecular Mass: 321.3003696
• Monoisotopic Mass: 321.12013013
• SMILES: n12c(c(cn1)CNc1nc(ccn1)CCC(F)(F)F)cccc2
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1cnn2c1cccc2)(F)F
• InChI: InChI=1S/C15H14F3N5/c16-15(17,18)6-4-12-5-7-19-14(22-12)20-9-11-10-21-23-8-2-1-3-13(11)23/h1-3,5,7-8,10H,4,6,9H2,(H,19,20,22)
• InChIKey: ABIGMYUDEKWZMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• IUPAC Traditional name: N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
• Synonyms: N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624051
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.908076
• LogD (pH = 7.4): 2.9221632
• Log P: 2.922346
• Molar Refractivity: 91.9973 cm^3
• Polarizability: 29.419886 Å^3
• Polar Surface Area: 55.11 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: 2.49
• LOG S: -3.67
• Polar Surface Area: 55.11 Å^2
• Rotatable Bonds: 5