5-[1-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-N,N-dimethylpyrimidin-2-amine

• ChemBase ID: 725576
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(n(c2cc(c(cc2)OC)OC)ccn1)c1cnc(nc1)N(C)C
• Canonical SMILES: COc1cc(ccc1OC)n1ccnc1c1cnc(nc1)N(C)C
• InChI: InChI=1S/C17H19N5O2/c1-21(2)17-19-10-12(11-20-17)16-18-7-8-22(16)13-5-6-14(23-3)15(9-13)24-4/h5-11H,1-4H3
• InChIKey: DRRPHQOAUNVNID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-N,N-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-[1-(3,4-dimethoxyphenyl)imidazol-2-yl]-N,N-dimethylpyrimidin-2-amine
• Synonyms: 5-[1-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-N,N-dimethylpyrimidin-2-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 3.55
• LOG S: -4.6

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.03833
• LogD (pH = 7.4): 2.3040519
• Log P: 2.3091576
• Molar Refractivity: 113.0733 cm^3
• Polarizability: 35.750484 Å^3
• Polar Surface Area: 65.3 Å^2