[(5-chloro-2,3-dimethoxyphenyl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine

• ChemBase ID: 863005
• Molecular Formular: C16H20ClN3O2
• Molecular Mass: 321.8019
• Monoisotopic Mass: 321.12440458
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN(C(c1ncncc1)C)C
• Canonical SMILES: COc1c(CN(C(c2ccncn2)C)C)cc(cc1OC)Cl
• InChI: InChI=1S/C16H20ClN3O2/c1-11(14-5-6-18-10-19-14)20(2)9-12-7-13(17)8-15(21-3)16(12)22-4/h5-8,10-11H,9H2,1-4H3
• InChIKey: PQFQLIRNFFIWNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chloro-2,3-dimethoxyphenyl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• IUPAC Traditional name: [(5-chloro-2,3-dimethoxyphenyl)methyl](methyl)[1-(pyrimidin-4-yl)ethyl]amine
• Synonyms: (5-chloro-2,3-dimethoxybenzyl)methyl(1-pyrimidin-4-ylethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0051098
• LogD (pH = 7.4): 2.6360018
• Log P: 2.6545436
• Molar Refractivity: 87.5805 cm^3
• Polarizability: 33.924934 Å^3
• Polar Surface Area: 47.48 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: 2.3
• LOG S: -2.5
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 6