1-(1,4-dioxan-2-ylmethyl)-1-methyl-3-(2,4,6-trimethylpyridin-3-yl)urea

• ChemBase ID: 429345
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: C(=O)(Nc1c(nc(cc1C)C)C)N(CC1OCCOC1)C
• Canonical SMILES: Cc1cc(C)c(c(n1)C)NC(=O)N(CC1OCCOC1)C
• InChI: InChI=1S/C15H23N3O3/c1-10-7-11(2)16-12(3)14(10)17-15(19)18(4)8-13-9-20-5-6-21-13/h7,13H,5-6,8-9H2,1-4H3,(H,17,19)
• InChIKey: ZMLZYDMHSHVWAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,4-dioxan-2-ylmethyl)-1-methyl-3-(2,4,6-trimethylpyridin-3-yl)urea
• IUPAC Traditional name: 1-(1,4-dioxan-2-ylmethyl)-1-methyl-3-(2,4,6-trimethylpyridin-3-yl)urea
• Synonyms: N-(1,4-dioxan-2-ylmethyl)-N-methyl-N'-(2,4,6-trimethylpyridin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.712637
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47554162
• LogD (pH = 7.4): 0.5989899
• Log P: 0.67754316
• Molar Refractivity: 81.2466 cm^3
• Polarizability: 30.63321 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -2.28
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 3