N4-[(2,4-dimethoxyphenyl)methyl]-5-ethylpyrimidine-2,4-diamine

• ChemBase ID: 634409
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: n1c(c(cnc1N)CC)NCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CNc1nc(N)ncc1CC
• InChI: InChI=1S/C15H20N4O2/c1-4-10-8-18-15(16)19-14(10)17-9-11-5-6-12(20-2)7-13(11)21-3/h5-8H,4,9H2,1-3H3,(H3,16,17,18,19)
• InChIKey: NSUDXFTVFXNDNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(2,4-dimethoxyphenyl)methyl]-5-ethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(2,4-dimethoxyphenyl)methyl]-5-ethylpyrimidine-2,4-diamine
• Synonyms: N~4~-(2,4-dimethoxybenzyl)-5-ethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.575205
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0816458
• LogD (pH = 7.4): 2.1562057
• Log P: 2.3339517
• Molar Refractivity: 85.0572 cm^3
• Polarizability: 30.892384 Å^3
• Polar Surface Area: 82.29 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: 2.89
• LOG S: -3.11
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 6