N-[1-(4-phenylphenyl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 777870
• Molecular Formular: C21H22N4
• Molecular Mass: 330.42618
• Monoisotopic Mass: 330.18444672
• SMILES: c1(c2c(ncn1)CNCC2)NC(c1ccc(cc1)c1ccccc1)C
• Canonical SMILES: CC(c1ccc(cc1)c1ccccc1)Nc1ncnc2c1CCNC2
• InChI: InChI=1S/C21H22N4/c1-15(25-21-19-11-12-22-13-20(19)23-14-24-21)16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-10,14-15,22H,11-13H2,1H3,(H,23,24,25)
• InChIKey: JVNNIIFICFFELG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-phenylphenyl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[1-(4-phenylphenyl)ethyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-(1-biphenyl-4-ylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.355778
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2987913
• LogD (pH = 7.4): 3.0149055
• Log P: 3.5849538
• Molar Refractivity: 103.4326 cm^3
• Polarizability: 40.22586 Å^3
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.37
• LOG S: -3.48
• Polar Surface Area: 49.84 Å^2
• Rotatable Bonds: 4