2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)pyridine-3-carboxylic acid

• ChemBase编号: 620312
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c1(c(CN(C(c2nccs2)C)C)nccc1)C(=O)O
• Canonical SMILES: CN(C(c1nccs1)C)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C13H15N3O2S/c1-9(12-15-6-7-19-12)16(2)8-11-10(13(17)18)4-3-5-14-11/h3-7,9H,8H2,1-2H3,(H,17,18)
• InChIKey: RAAXMLBAWMKFCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)pyridine-3-carboxylic acid
• 别名: 2-({methyl[1-(1,3-thiazol-2-yl)ethyl]amino}methyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.272264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.74246585
• LogD (pH = 7.4): -1.8175923
• Log P: -0.645529
• 摩尔折射率: 72.8197 cm^3
• 极化性: 28.049732 Å^3
• 极化表面积: 66.32 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: 0.75
• LOG S: -1.87
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5