5-(2,6-dimethoxyphenyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-1,2,4-triazin-3-amine

• ChemBase编号: 372378
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nc(c2c(OC)cccc2OC)cnn1)N(C(c1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1C(N(c1nncc(n1)c1c(OC)cccc1OC)C)C
• InChI: InChI=1S/C21H24N4O3/c1-14(15-9-6-7-10-17(15)26-3)25(2)21-23-16(13-22-24-21)20-18(27-4)11-8-12-19(20)28-5/h6-14H,1-5H3
• InChIKey: XEEAVKCHHNYNJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-1,2,4-triazin-3-amine
• 别名: 5-(2,6-dimethoxyphenyl)-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.557892
• LogD (pH = 7.4): 3.5579052
• Log P: 3.5579054
• 摩尔折射率: 110.1454 cm^3
• 极化性: 42.42683 Å^3
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.84
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 4