5-ethyl-6-methyl-N4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine

• ChemBase ID: 488480
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: n1c(c(c(nc1N)C)CC)NCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CNc2nc(N)nc(c2CC)C)cc(c1OC)OC
• InChI: InChI=1S/C17H24N4O3/c1-6-12-10(2)20-17(18)21-16(12)19-9-11-7-13(22-3)15(24-5)14(8-11)23-4/h7-8H,6,9H2,1-5H3,(H3,18,19,20,21)
• InChIKey: CBYGOPDGRGCZND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-6-methyl-N4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-ethyl-6-methyl-N4-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
• Synonyms: 5-ethyl-6-methyl-N~4~-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.76095
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5151391
• LogD (pH = 7.4): 1.7537994
• Log P: 2.3076508
• Molar Refractivity: 96.1119 cm^3
• Polarizability: 35.187454 Å^3
• Polar Surface Area: 91.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.08
• LOG S: -3.34
• Polar Surface Area: 91.52 Å^2
• Rotatable Bonds: 7