5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]-2,4-dimethoxypyrimidine

• ChemBase ID: 521408
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: n1(c2c(c3c(nc(nc3)OC)OC)ccc(c2)OC)nc(cc1C)C
• Canonical SMILES: COc1ccc(c(c1)n1nc(cc1C)C)c1cnc(nc1OC)OC
• InChI: InChI=1S/C18H20N4O3/c1-11-8-12(2)22(21-11)16-9-13(23-3)6-7-14(16)15-10-19-18(25-5)20-17(15)24-4/h6-10H,1-5H3
• InChIKey: KQDOBLZNFWTXPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]-2,4-dimethoxypyrimidine
• IUPAC Traditional name: 5-[2-(3,5-dimethylpyrazol-1-yl)-4-methoxyphenyl]-2,4-dimethoxypyrimidine
• Synonyms: 5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methoxyphenyl]-2,4-dimethoxypyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9125004
• LogD (pH = 7.4): 2.9139223
• Log P: 2.9139407
• Molar Refractivity: 95.6105 cm^3
• Polarizability: 37.657055 Å^3
• Polar Surface Area: 71.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.31
• LOG S: -4.51
• Polar Surface Area: 71.29 Å^2
• Rotatable Bonds: 5