6-(2,6-dimethoxy-4-methylphenyl)-N,N-dimethylpyridazin-3-amine

• ChemBase编号: 755521
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: c1(c(cc(cc1OC)C)OC)c1nnc(N(C)C)cc1
• Canonical SMILES: COc1cc(C)cc(c1c1ccc(nn1)N(C)C)OC
• InChI: InChI=1S/C15H19N3O2/c1-10-8-12(19-4)15(13(9-10)20-5)11-6-7-14(17-16-11)18(2)3/h6-9H,1-5H3
• InChIKey: YPLAOXJZHGNGBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,6-dimethoxy-4-methylphenyl)-N,N-dimethylpyridazin-3-amine
• IUPAC传统名: 6-(2,6-dimethoxy-4-methylphenyl)-N,N-dimethylpyridazin-3-amine
• 别名: 6-(2,6-dimethoxy-4-methylphenyl)-N,N-dimethylpyridazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7074375
• LogD (pH = 7.4): 2.7094338
• Log P: 2.7094593
• 摩尔折射率: 81.2383 cm^3
• 极化性: 31.124268 Å^3
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -2.79
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 4