4-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase编号: 414428
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(c(c(ncc1CO)C)O)CN(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: OCc1cnc(c(c1CN(Cc1ccc2c(c1)nsn2)C)O)C
• InChI: InChI=1S/C16H18N4O2S/c1-10-16(22)13(12(9-21)6-17-10)8-20(2)7-11-3-4-14-15(5-11)19-23-18-14/h3-6,21-22H,7-9H2,1-2H3
• InChIKey: QZLZLDKNLJGOTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC传统名: 4-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol
• 别名: 4-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.393301
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.859469
• LogD (pH = 7.4): 0.87048715
• Log P: 1.1428045
• 摩尔折射率: 90.9271 cm^3
• 极化性: 35.35812 Å^3
• 极化表面积: 82.37 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: 2
• Log P: 1.48
• LOG S: -1.86
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 5