2-({methyl[(3-methylthiophen-2-yl)methyl]amino}methyl)pyridine-3-carboxylic acid

• ChemBase编号: 554216
• 分子式: C14H16N2O2S
• 平均质量: 276.35404
• 单一同位素质量: 276.09324876
• SMILES: c1(c(nccc1)CN(Cc1c(ccs1)C)C)C(=O)O
• Canonical SMILES: CN(Cc1sccc1C)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C14H16N2O2S/c1-10-5-7-19-13(10)9-16(2)8-12-11(14(17)18)4-3-6-15-12/h3-7H,8-9H2,1-2H3,(H,17,18)
• InChIKey: UPOCLYKEWMOSGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2576513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11613616
• LogD (pH = 7.4): -0.31135678
• Log P: -0.11817822
• 摩尔折射率: 75.7215 cm^3
• 极化性: 28.817715 Å^3
• 极化表面积: 53.43 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.09
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 5