{2-[2-(2-methoxypyrimidin-5-yl)-1H-imidazol-1-yl]ethyl}dimethylamine

• ChemBase ID: 551660
• Molecular Formular: C12H17N5O
• Molecular Mass: 247.29628
• Monoisotopic Mass: 247.14331019
• SMILES: c1(n(ccn1)CCN(C)C)c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)c1nccn1CCN(C)C
• InChI: InChI=1S/C12H17N5O/c1-16(2)6-7-17-5-4-13-11(17)10-8-14-12(18-3)15-9-10/h4-5,8-9H,6-7H2,1-3H3
• InChIKey: MICHYJDLBOWCGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[2-(2-methoxypyrimidin-5-yl)-1H-imidazol-1-yl]ethyl}dimethylamine
• IUPAC Traditional name: {2-[2-(2-methoxypyrimidin-5-yl)imidazol-1-yl]ethyl}dimethylamine
• Synonyms: 2-[2-(2-methoxypyrimidin-5-yl)-1H-imidazol-1-yl]-N,N-dimethylethanamine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.8795986
• LogD (pH = 7.4): -1.0628134
• Log P: 0.71947104
• Molar Refractivity: 80.1037 cm^3
• Polarizability: 26.963182 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 0
• Log P: 0.2
• LOG S: -1.48