N4-[2-(2-chlorophenoxy)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine

• ChemBase ID: 662450
• Molecular Formular: C17H22ClN5O
• Molecular Mass: 347.84248
• Monoisotopic Mass: 347.15128803
• SMILES: n1c(nc2c(c1NCCOc1c(Cl)cccc1)CCNC2)N(C)C
• Canonical SMILES: Clc1ccccc1OCCNc1nc(nc2c1CCNC2)N(C)C
• InChI: InChI=1S/C17H22ClN5O/c1-23(2)17-21-14-11-19-8-7-12(14)16(22-17)20-9-10-24-15-6-4-3-5-13(15)18/h3-6,19H,7-11H2,1-2H3,(H,20,21,22)
• InChIKey: ODFUXABCRFDONX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-(2-chlorophenoxy)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[2-(2-chlorophenoxy)ethyl]-N2,N2-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-2,4-diamine
• Synonyms: N~4~-[2-(2-chlorophenoxy)ethyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.510498
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.49974802
• LogD (pH = 7.4): 2.2245865
• Log P: 2.8316045
• Molar Refractivity: 98.9966 cm^3
• Polarizability: 36.587326 Å^3
• Polar Surface Area: 62.31 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: 3.4
• LOG S: -3.63
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 6