dimethyl({[6-(3,4,5-trimethoxyphenyl)pyridin-3-yl]methyl})amine

• ChemBase ID: 665582
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: c1(c(cc(cc1OC)c1ncc(CN(C)C)cc1)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1ccc(cn1)CN(C)C
• InChI: InChI=1S/C17H22N2O3/c1-19(2)11-12-6-7-14(18-10-12)13-8-15(20-3)17(22-5)16(9-13)21-4/h6-10H,11H2,1-5H3
• InChIKey: ZUYJEURRAISCPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[6-(3,4,5-trimethoxyphenyl)pyridin-3-yl]methyl})amine
• IUPAC Traditional name: dimethyl({[6-(3,4,5-trimethoxyphenyl)pyridin-3-yl]methyl})amine
• Synonyms: N,N-dimethyl-1-[6-(3,4,5-trimethoxyphenyl)pyridin-3-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.4391826
• LogD (pH = 7.4): 1.3338379
• Log P: 2.2570322
• Molar Refractivity: 86.5976 cm^3
• Polarizability: 34.99419 Å^3
• Polar Surface Area: 43.82 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: 1.43
• LOG S: -1.62
• Polar Surface Area: 43.82 Å^2
• Rotatable Bonds: 6