1-(6-chloro-2-methylpyridin-3-yl)-3-[1-(2,4-dimethoxyphenyl)ethyl]-3-methylurea

• ChemBase ID: 471698
• Molecular Formular: C18H22ClN3O3
• Molecular Mass: 363.83858
• Monoisotopic Mass: 363.13496926
• SMILES: C(=O)(N(C(c1c(cc(cc1)OC)OC)C)C)Nc1c(nc(cc1)Cl)C
• Canonical SMILES: COc1cc(OC)ccc1C(N(C(=O)Nc1ccc(nc1C)Cl)C)C
• InChI: InChI=1S/C18H22ClN3O3/c1-11-15(8-9-17(19)20-11)21-18(23)22(3)12(2)14-7-6-13(24-4)10-16(14)25-5/h6-10,12H,1-5H3,(H,21,23)
• InChIKey: ICZSXMXIXFSRDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-2-methylpyridin-3-yl)-3-[1-(2,4-dimethoxyphenyl)ethyl]-3-methylurea
• IUPAC Traditional name: 1-(6-chloro-2-methylpyridin-3-yl)-3-[1-(2,4-dimethoxyphenyl)ethyl]-3-methylurea
• Synonyms: N'-(6-chloro-2-methylpyridin-3-yl)-N-[1-(2,4-dimethoxyphenyl)ethyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.273798
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.88837
• LogD (pH = 7.4): 2.8883822
• Log P: 2.888388
• Molar Refractivity: 99.6496 cm^3
• Polarizability: 37.475056 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.27
• LOG S: -4.64
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5