2-(2-{4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 708745
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCN(CC1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H21N5O2S/c1-25-11-10-21-6-8-22(9-7-21)17-19-5-3-14(20-17)15-12-13(16(23)24)2-4-18-15/h2-5,12H,6-11H2,1H3,(H,23,24)
• InChIKey: XHBXJGCEPZWUNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{4-[2-(methylsulfanyl)ethyl]piperazin-1-yl}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{4-[2-(methylthio)ethyl]piperazin-1-yl}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.5918987
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.38143995
• LogD (pH = 7.4): -0.5457607
• Log P: -0.38453948
• 摩尔折射率: 99.7644 cm^3
• 极化性: 38.814175 Å^3
• 极化表面积: 82.45 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: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.85
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 6