N-[2-(4-fluorophenyl)ethyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 697366
• Molecular Formular: C21H21FN4
• Molecular Mass: 348.4166432
• Monoisotopic Mass: 348.17502491
• SMILES: n1c(nc2c(c1NCCc1ccc(F)cc1)CCNC2)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CCNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C21H21FN4/c22-17-8-6-15(7-9-17)10-13-24-21-18-11-12-23-14-19(18)25-20(26-21)16-4-2-1-3-5-16/h1-9,23H,10-14H2,(H,24,25,26)
• InChIKey: ORQLALDOFPICKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)ethyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8863794
• LogD (pH = 7.4): 3.6419082
• Log P: 4.4431844
• Molar Refractivity: 114.2601 cm^3
• Polarizability: 39.04382 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.03
• LOG S: -3.32
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 5