5-(2,4-dimethoxyphenyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1,2,4-triazin-3-amine

• ChemBase编号: 466850
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc(c2c(cc(cc2)OC)OC)cnn1)NC(Cc1ncccc1C)C
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)NC(Cc1ncccc1C)C
• InChI: InChI=1S/C20H23N5O2/c1-13-6-5-9-21-17(13)10-14(2)23-20-24-18(12-22-25-20)16-8-7-15(26-3)11-19(16)27-4/h5-9,11-12,14H,10H2,1-4H3,(H,23,24,25)
• InChIKey: VOHDFPHWJRRRDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.386953
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2181091
• LogD (pH = 7.4): 2.682943
• Log P: 2.6945446
• 摩尔折射率: 106.5089 cm^3
• 极化性: 40.69486 Å^3
• 极化表面积: 82.05 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: 1
• Log P: 2.87
• LOG S: -4.35
• 极化表面积: 82.05 Å^2
• 可自由旋转的化学键: 5