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

• ChemBase ID: 591725
• Molecular Formular: C22H25N5
• Molecular Mass: 359.4674
• Monoisotopic Mass: 359.21099583
• SMILES: n1c(nc2c(c1NCCc1ccc(cc1)CC)CCNC2)c1ccncc1
• Canonical SMILES: CCc1ccc(cc1)CCNc1nc(nc2c1CCNC2)c1ccncc1
• InChI: InChI=1S/C22H25N5/c1-2-16-3-5-17(6-4-16)7-14-25-22-19-10-13-24-15-20(19)26-21(27-22)18-8-11-23-12-9-18/h3-6,8-9,11-12,24H,2,7,10,13-15H2,1H3,(H,25,26,27)
• InChIKey: KIMUVWDUWABGLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4256166
• LogD (pH = 7.4): 3.1836793
• Log P: 3.9824924
• Molar Refractivity: 121.529 cm^3
• Polarizability: 42.1351 Å^3
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.7
• LOG S: -3.12
• Polar Surface Area: 62.73 Å^2
• Rotatable Bonds: 6