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

• ChemBase编号: 593230
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c2c(OC)cccc2OC)nc(nnc1)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNc1nncc(n1)c1c(OC)cccc1OC
• InChI: InChI=1S/C20H22N4O3/c1-25-15-7-4-6-14(12-15)10-11-21-20-23-16(13-22-24-20)19-17(26-2)8-5-9-18(19)27-3/h4-9,12-13H,10-11H2,1-3H3,(H,21,23,24)
• InChIKey: HHMXYDBFUAQEPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.688757
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7947114
• LogD (pH = 7.4): 2.7947254
• Log P: 2.794726
• 摩尔折射率: 106.2468 cm^3
• 极化性: 40.509983 Å^3
• 极化表面积: 78.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.44
• 极化表面积: 78.39 Å^2
• 可自由旋转的化学键: 5