N4-{2-[3-(trifluoromethyl)phenyl]ethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 685175
• Molecular Formular: C16H18F3N5
• Molecular Mass: 337.3428296
• Monoisotopic Mass: 337.15143026
• SMILES: n1c(c2c(nc1N)CNCC2)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Nc1nc(NCCc2cccc(c2)C(F)(F)F)c2c(n1)CNCC2
• InChI: InChI=1S/C16H18F3N5/c17-16(18,19)11-3-1-2-10(8-11)4-7-22-14-12-5-6-21-9-13(12)23-15(20)24-14/h1-3,8,21H,4-7,9H2,(H3,20,22,23,24)
• InChIKey: RXBAHNOYVWCYTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{2-[3-(trifluoromethyl)phenyl]ethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-{2-[3-(trifluoromethyl)phenyl]ethyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• Synonyms: N~4~-{2-[3-(trifluoromethyl)phenyl]ethyl}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.344446
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.19172958
• LogD (pH = 7.4): 1.9200244
• Log P: 2.5375233
• Molar Refractivity: 89.2527 cm^3
• Polarizability: 31.324339 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.51
• LOG S: -2.79
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 4