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

• ChemBase ID: 587510
• Molecular Formular: C16H17F3N4
• Molecular Mass: 322.3281896
• Monoisotopic Mass: 322.14053122
• SMILES: c1(nc(ccn1)CCC(F)(F)F)NCc1cc2c(nc1)CCC2
• Canonical SMILES: FC(CCc1ccnc(n1)NCc1cnc2c(c1)CCC2)(F)F
• InChI: InChI=1S/C16H17F3N4/c17-16(18,19)6-4-13-5-7-20-15(23-13)22-10-11-8-12-2-1-3-14(12)21-9-11/h5,7-9H,1-4,6,10H2,(H,20,22,23)
• InChIKey: IDFVFEJPSGDCKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.703881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6606107
• LogD (pH = 7.4): 3.0481234
• Log P: 3.056338
• Molar Refractivity: 82.3779 cm^3
• Polarizability: 29.561481 Å^3
• Polar Surface Area: 50.7 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: 2.66
• LOG S: -2.52
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5