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

• ChemBase ID: 529848
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(c2c(ncn1)CNCC2)N(CCCOc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)OCCCN(c1ncnc2c1CCNC2)C
• InChI: InChI=1S/C19H26N4O/c1-3-15-6-4-7-16(12-15)24-11-5-10-23(2)19-17-8-9-20-13-18(17)21-14-22-19/h4,6-7,12,14,20H,3,5,8-11,13H2,1-2H3
• InChIKey: LCRLFBABYFCGMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3-ethylphenoxy)propyl]-N-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-[3-(3-ethylphenoxy)propyl]-N-methyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[3-(3-ethylphenoxy)propyl]-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): 0.810559
• LogD (pH = 7.4): 2.5261805
• Log P: 3.0939455
• Molar Refractivity: 98.5596 cm^3
• Polarizability: 37.161903 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -3.03
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 7