N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

• ChemBase ID: 780746
• Molecular Formular: C16H14F3N5S
• Molecular Mass: 365.3760696
• Monoisotopic Mass: 365.09220113
• SMILES: c12c(c3c(s1)CNCC3)c(ncn2)NCc1cnc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cn1)CNc1ncnc2c1c1CCNCc1s2)(F)F
• InChI: InChI=1S/C16H14F3N5S/c17-16(18,19)12-2-1-9(5-21-12)6-22-14-13-10-3-4-20-7-11(10)25-15(13)24-8-23-14/h1-2,5,8,20H,3-4,6-7H2,(H,22,23,24)
• InChIKey: QMRJGECAUIJGSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• IUPAC Traditional name: N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-8-thia-4,6,11-triazatricyclo[7.4.0.0^2,^7]trideca-1(9),2,4,6-tetraen-3-amine
• Synonyms: N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-5,6,7,8-tetrahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.617441
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.15270875
• LogD (pH = 7.4): 1.3531345
• Log P: 2.8616343
• Molar Refractivity: 90.9214 cm^3
• Polarizability: 33.080044 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.15
• LOG S: -2.69
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 3