2-(2-{[2-(5-methylthiophen-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 768931
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H16N4O2S/c1-11-2-3-13(24-11)5-8-19-17-20-9-6-14(21-17)15-10-12(16(22)23)4-7-18-15/h2-4,6-7,9-10H,5,8H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: ARGCMUAHRHFFKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-(5-methylthiophen-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[2-(5-methylthiophen-2-yl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[2-(5-methyl-2-thienyl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6767166
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7245481
• LogD (pH = 7.4): 0.28502998
• Log P: 3.2717679
• 摩尔折射率: 93.7778 cm^3
• 极化性: 35.679226 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.21
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6