5,7-dimethyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyrido[2,3-d]pyrimidin-4-amine

• ChemBase ID: 614749
• Molecular Formular: C12H13F3N4S
• Molecular Mass: 302.3186296
• Monoisotopic Mass: 302.0813021
• SMILES: c12c(c(cc(n1)C)C)c(ncn2)NCCSC(F)(F)F
• Canonical SMILES: Cc1cc(C)c2c(n1)ncnc2NCCSC(F)(F)F
• InChI: InChI=1S/C12H13F3N4S/c1-7-5-8(2)19-11-9(7)10(17-6-18-11)16-3-4-20-12(13,14)15/h5-6H,3-4H2,1-2H3,(H,16,17,18,19)
• InChIKey: ZMQJWJJCDGDORY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyrido[2,3-d]pyrimidin-4-amine
• IUPAC Traditional name: 5,7-dimethyl-N-{2-[(trifluoromethyl)sulfanyl]ethyl}pyrido[2,3-d]pyrimidin-4-amine
• Synonyms: 5,7-dimethyl-N-{2-[(trifluoromethyl)thio]ethyl}pyrido[2,3-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.513887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3663363
• LogD (pH = 7.4): 3.3771603
• Log P: 3.3773
• Molar Refractivity: 75.7089 cm^3
• Polarizability: 27.055758 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: 3.26
• LOG S: -4.19
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5