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

• ChemBase编号: 676523
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: n1c(nncc1c1cc(OC)ccc1)NCc1ncc(nc1)C
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)NCc1cnc(cn1)C
• InChI: InChI=1S/C16H16N6O/c1-11-7-18-13(8-17-11)9-19-16-21-15(10-20-22-16)12-4-3-5-14(6-12)23-2/h3-8,10H,9H2,1-2H3,(H,19,21,22)
• InChIKey: CEANAHSZBJTIND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.878777
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.59879786
• LogD (pH = 7.4): 0.5988893
• Log P: 0.5989044
• 摩尔折射率: 88.3209 cm^3
• 极化性: 33.670662 Å^3
• 极化表面积: 85.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.7
• 极化表面积: 85.71 Å^2
• 可自由旋转的化学键: 4