5-propyl-2-(2,3,4-trimethoxyphenyl)pyrimidine

• ChemBase ID: 510979
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c1(c(c(c(cc1)OC)OC)OC)c1ncc(cn1)CCC
• Canonical SMILES: CCCc1cnc(nc1)c1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C16H20N2O3/c1-5-6-11-9-17-16(18-10-11)12-7-8-13(19-2)15(21-4)14(12)20-3/h7-10H,5-6H2,1-4H3
• InChIKey: XTKXDFQZZBZYBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-propyl-2-(2,3,4-trimethoxyphenyl)pyrimidine
• IUPAC Traditional name: 5-propyl-2-(2,3,4-trimethoxyphenyl)pyrimidine
• Synonyms: 5-propyl-2-(2,3,4-trimethoxyphenyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1500862
• LogD (pH = 7.4): 3.150095
• Log P: 3.1500952
• Molar Refractivity: 91.7662 cm^3
• Polarizability: 31.817396 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.23
• LOG S: -3.21
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 6