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

• ChemBase编号: 444506
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(c2c(cc(cc2)OC)OC)cnnc1NCc1c(cncc1)C
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)NCc1ccncc1C
• InChI: InChI=1S/C18H19N5O2/c1-12-9-19-7-6-13(12)10-20-18-22-16(11-21-23-18)15-5-4-14(24-2)8-17(15)25-3/h4-9,11H,10H2,1-3H3,(H,20,22,23)
• InChIKey: MEHVKAKKBBSHBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.818154
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.6836969
• LogD (pH = 7.4): 1.9541222
• Log P: 1.9594849
• 摩尔折射率: 97.9129 cm^3
• 极化性: 37.083435 Å^3
• 极化表面积: 82.05 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: 1.91
• LOG S: -3.72
• 极化表面积: 82.05 Å^2
• 可自由旋转的化学键: 4