N,N-dimethyl-7-[2-(trifluoromethyl)benzenesulfonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 675239
• Molecular Formular: C16H17F3N4O2S
• Molecular Mass: 386.3919896
• Monoisotopic Mass: 386.10243146
• SMILES: S(=O)(=O)(N1Cc2c(c(ncn2)N(C)C)CC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: CN(c1ncnc2c1CCN(C2)S(=O)(=O)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C16H17F3N4O2S/c1-22(2)15-11-7-8-23(9-13(11)20-10-21-15)26(24,25)14-6-4-3-5-12(14)16(17,18)19/h3-6,10H,7-9H2,1-2H3
• InChIKey: XEKTYPGOXBTSJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-7-[2-(trifluoromethyl)benzenesulfonyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N,N-dimethyl-7-[2-(trifluoromethyl)benzenesulfonyl]-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N,N-dimethyl-7-{[2-(trifluoromethyl)phenyl]sulfonyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5096018
• LogD (pH = 7.4): 2.529048
• Log P: 2.5293016
• Molar Refractivity: 92.7894 cm^3
• Polarizability: 34.228413 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.67
• LOG S: -4.3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2