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

• ChemBase编号: 636057
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: n1c(c2c(cc(cc2)OC)OC)cnnc1NCc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)c1cnnc(n1)NCc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C20H22N4O4/c1-25-14-5-6-17(19(10-14)28-4)18-12-22-24-20(23-18)21-11-13-7-15(26-2)9-16(8-13)27-3/h5-10,12H,11H2,1-4H3,(H,21,23,24)
• InChIKey: GTLZGJYOOVIUTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.827629
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.3483434
• LogD (pH = 7.4): 2.3483913
• Log P: 2.3483934
• 摩尔折射率: 107.955 cm^3
• 极化性: 41.25355 Å^3
• 极化表面积: 87.62 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: 7
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.97
• 极化表面积: 87.62 Å^2
• 可自由旋转的化学键: 4