5-(2,6-dimethoxyphenyl)-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase编号: 696129
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: n1c([nH]c2c1cccc2C)CN(c1nc(c2c(OC)cccc2OC)cnn1)C
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)N(Cc1nc2c([nH]1)c(C)ccc2)C)OC
• InChI: InChI=1S/C21H22N6O2/c1-13-7-5-8-14-20(13)25-18(23-14)12-27(2)21-24-15(11-22-26-21)19-16(28-3)9-6-10-17(19)29-4/h5-11H,12H2,1-4H3,(H,23,25)
• InChIKey: UNXIFGSJHAOUIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]-1,2,4-triazin-3-amine
• 别名: 5-(2,6-dimethoxyphenyl)-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.853745
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.82491
• LogD (pH = 7.4): 3.1648777
• Log P: 3.1718476
• 摩尔折射率: 112.5421 cm^3
• 极化性: 44.15945 Å^3
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -5.13
• 极化表面积: 89.05 Å^2
• 可自由旋转的化学键: 4