methyl 2-(2,4,6-trimethylphenyl)pyridine-4-carboxylate

• ChemBase ID: 766000
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: c1(c2c(cc(cc2C)C)C)cc(C(=O)OC)ccn1
• Canonical SMILES: COC(=O)c1ccnc(c1)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C16H17NO2/c1-10-7-11(2)15(12(3)8-10)14-9-13(5-6-17-14)16(18)19-4/h5-9H,1-4H3
• InChIKey: JQALNSKPGDHDHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2,4,6-trimethylphenyl)pyridine-4-carboxylate
• IUPAC Traditional name: methyl 2-(2,4,6-trimethylphenyl)pyridine-4-carboxylate
• Synonyms: methyl 2-mesitylisonicotinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3320417
• LogD (pH = 7.4): 4.332386
• Log P: 4.3323903
• Molar Refractivity: 75.8142 cm^3
• Polarizability: 30.123415 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.76
• LOG S: -4.28
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3