6-{[methyl(thian-4-yl)amino]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 521197
• 分子式: C13H18N2O2S
• 平均质量: 266.35922
• 单一同位素质量: 266.10889883
• SMILES: n1c(C(=O)O)cccc1CN(C1CCSCC1)C
• Canonical SMILES: CN(C1CCSCC1)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C13H18N2O2S/c1-15(11-5-7-18-8-6-11)9-10-3-2-4-12(14-10)13(16)17/h2-4,11H,5-9H2,1H3,(H,16,17)
• InChIKey: DZNHURWJNBPYFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[methyl(thian-4-yl)amino]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{[methyl(thian-4-yl)amino]methyl}pyridine-2-carboxylic acid
• 别名: 6-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.405977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.053327
• LogD (pH = 7.4): -1.1040965
• Log P: -1.05293
• 摩尔折射率: 73.2589 cm^3
• 极化性: 28.512207 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -1.78
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 4