4-(3,6-dimethylpyrazin-2-yl)-2-{[(2-methoxyethyl)amino]methyl}phenol

• ChemBase编号: 411297
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(nc(cnc1C)C)c1cc(c(cc1)O)CNCCOC
• Canonical SMILES: COCCNCc1cc(ccc1O)c1nc(C)cnc1C
• InChI: InChI=1S/C16H21N3O2/c1-11-9-18-12(2)16(19-11)13-4-5-15(20)14(8-13)10-17-6-7-21-3/h4-5,8-9,17,20H,6-7,10H2,1-3H3
• InChIKey: AWCYFKADRKMHBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,6-dimethylpyrazin-2-yl)-2-{[(2-methoxyethyl)amino]methyl}phenol
• IUPAC传统名: 4-(3,6-dimethylpyrazin-2-yl)-2-{[(2-methoxyethyl)amino]methyl}phenol
• 别名: 4-(3,6-dimethyl-2-pyrazinyl)-2-{[(2-methoxyethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.799925
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9433146
• LogD (pH = 7.4): -0.5274194
• Log P: -0.05835804
• 摩尔折射率: 81.9638 cm^3
• 极化性: 33.210052 Å^3
• 极化表面积: 67.27 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: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -2.61
• 极化表面积: 67.27 Å^2
• 可自由旋转的化学键: 5