5-(hydroxymethyl)-2-methyl-4-({methyl[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]amino}methyl)pyridin-3-ol

• ChemBase编号: 476828
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: c1(c(nns1)C)CN(Cc1c(c(ncc1CO)C)O)C
• Canonical SMILES: OCc1cnc(c(c1CN(Cc1snnc1C)C)O)C
• InChI: InChI=1S/C13H18N4O2S/c1-8-12(20-16-15-8)6-17(3)5-11-10(7-18)4-14-9(2)13(11)19/h4,18-19H,5-7H2,1-3H3
• InChIKey: WHTNKFLPBZQBTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.220915
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0809432
• LogD (pH = 7.4): 0.16102777
• Log P: 0.10086
• 摩尔折射率: 79.1183 cm^3
• 极化性: 29.63403 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: 0.75
• LOG S: -0.98
• 极化表面积: 82.37 Å^2
• 可自由旋转的化学键: 5