N-{[2-(benzyloxy)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine

• ChemBase ID: 600198
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: c12c(ncnc1CNCC2)NCc1c(OCc2ccccc2)cccc1
• Canonical SMILES: c1ccc(cc1)COc1ccccc1CNc1ncnc2c1CCNC2
• InChI: InChI=1S/C21H22N4O/c1-2-6-16(7-3-1)14-26-20-9-5-4-8-17(20)12-23-21-18-10-11-22-13-19(18)24-15-25-21/h1-9,15,22H,10-14H2,(H,23,24,25)
• InChIKey: BUEFQCOCVFGYGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(benzyloxy)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: N-{[2-(benzyloxy)phenyl]methyl}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
• Synonyms: N-[2-(benzyloxy)benzyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.86016
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.80104905
• LogD (pH = 7.4): 2.5172954
• Log P: 3.0879552
• Molar Refractivity: 104.9534 cm^3
• Polarizability: 39.46853 Å^3
• Polar Surface Area: 59.07 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: 2.83
• LOG S: -3.13
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 6