3-{[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl](methyl)amino}-1-phenylpropan-1-ol

• ChemBase编号: 369497
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1c(nncc1c1c(OC)cccc1OC)N(CCC(c1ccccc1)O)C
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)N(CCC(c1ccccc1)O)C)OC
• InChI: InChI=1S/C21H24N4O3/c1-25(13-12-17(26)15-8-5-4-6-9-15)21-23-16(14-22-24-21)20-18(27-2)10-7-11-19(20)28-3/h4-11,14,17,26H,12-13H2,1-3H3
• InChIKey: GRUWWNVGJFFXKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl](methyl)amino}-1-phenylpropan-1-ol
• IUPAC传统名: 3-{[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl](methyl)amino}-1-phenylpropan-1-ol
• 别名: 3-[[5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-yl](methyl)amino]-1-phenyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.442648
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.7286108
• LogD (pH = 7.4): 2.7286263
• Log P: 2.7286265
• 摩尔折射率: 110.0913 cm^3
• 极化性: 42.36884 Å^3
• 极化表面积: 80.6 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: 2.14
• LOG S: -4.41
• 极化表面积: 80.6 Å^2
• 可自由旋转的化学键: 6