4-(3,6-dimethylpyrazin-2-yl)-2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenol

• ChemBase编号: 389763
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(nc(cnc1C)C)c1cc(CN(Cc2nccs2)C)c(cc1)O
• Canonical SMILES: CN(Cc1cc(ccc1O)c1nc(C)cnc1C)Cc1nccs1
• InChI: InChI=1S/C18H20N4OS/c1-12-9-20-13(2)18(21-12)14-4-5-16(23)15(8-14)10-22(3)11-17-19-6-7-24-17/h4-9,23H,10-11H2,1-3H3
• InChIKey: WJCZUUZQZCCFDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,6-dimethylpyrazin-2-yl)-2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenol
• IUPAC传统名: 4-(3,6-dimethylpyrazin-2-yl)-2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenol
• 别名: 4-(3,6-dimethyl-2-pyrazinyl)-2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.294137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22213651
• LogD (pH = 7.4): 1.6211599
• Log P: 1.6233131
• 摩尔折射率: 95.363 cm^3
• 极化性: 38.03435 Å^3
• 极化表面积: 62.14 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: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.48
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 5