3-(2,4-dimethoxyphenyl)-1-[1-(pyrazin-2-yl)propan-2-yl]urea

• ChemBase ID: 768303
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: C(=O)(Nc1c(cc(cc1)OC)OC)NC(Cc1nccnc1)C
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)NC(Cc1cnccn1)C
• InChI: InChI=1S/C16H20N4O3/c1-11(8-12-10-17-6-7-18-12)19-16(21)20-14-5-4-13(22-2)9-15(14)23-3/h4-7,9-11H,8H2,1-3H3,(H2,19,20,21)
• InChIKey: PCGSNKQYOZRXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,4-dimethoxyphenyl)-1-[1-(pyrazin-2-yl)propan-2-yl]urea
• IUPAC Traditional name: 3-(2,4-dimethoxyphenyl)-1-[1-(pyrazin-2-yl)propan-2-yl]urea
• Synonyms: N-(2,4-dimethoxyphenyl)-N'-(1-methyl-2-pyrazin-2-ylethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.305356
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8099277
• LogD (pH = 7.4): 0.8099269
• Log P: 0.8099321
• Molar Refractivity: 86.3156 cm^3
• Polarizability: 32.885345 Å^3
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.57
• LOG S: -1.99
• Polar Surface Area: 85.37 Å^2
• Rotatable Bonds: 6