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

• ChemBase ID: 650438
• Molecular Formular: C17H22N4S
• Molecular Mass: 314.44838
• Monoisotopic Mass: 314.15651772
• SMILES: n1c(nc2c(c1NCCSCC)CCNC2)c1ccccc1
• Canonical SMILES: CCSCCNc1nc(nc2c1CCNC2)c1ccccc1
• InChI: InChI=1S/C17H22N4S/c1-2-22-11-10-19-17-14-8-9-18-12-15(14)20-16(21-17)13-6-4-3-5-7-13/h3-7,18H,2,8-12H2,1H3,(H,19,20,21)
• InChIKey: LBURRWPDIYIJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.84463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.72019994
• LogD (pH = 7.4): 2.47571
• Log P: 3.2768757
• Molar Refractivity: 106.5998 cm^3
• Polarizability: 36.64114 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.01
• LOG S: -2.2
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 6