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

• ChemBase ID: 343386
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(c2c(ncn1)CNCC2)N(CCOc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)OCCN(c1ncnc2c1CCNC2)C
• InChI: InChI=1S/C18H24N4O/c1-3-14-5-4-6-15(11-14)23-10-9-22(2)18-16-7-8-19-12-17(16)20-13-21-18/h4-6,11,13,19H,3,7-10,12H2,1-2H3
• InChIKey: XNLBAFNOEXYVBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.75117385
• LogD (pH = 7.4): 2.4666917
• Log P: 3.0339856
• Molar Refractivity: 93.6942 cm^3
• Polarizability: 35.318443 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -2.59
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 6