2-(2-{[3-(methylsulfanyl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 478161
• 分子式: C14H16N4O2S
• 平均质量: 304.36744
• 单一同位素质量: 304.09939677
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCCSC
• Canonical SMILES: CSCCCNc1nc(ccn1)c1cc(ccn1)C(=O)O
• InChI: InChI=1S/C14H16N4O2S/c1-21-8-2-5-16-14-17-7-4-11(18-14)12-9-10(13(19)20)3-6-15-12/h3-4,6-7,9H,2,5,8H2,1H3,(H,19,20)(H,16,17,18)
• InChIKey: ZNULYZDUJTYNLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(methylsulfanyl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[3-(methylsulfanyl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[3-(methylthio)propyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6773229
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.1609134
• LogD (pH = 7.4): -1.2786053
• Log P: 1.7067078
• 摩尔折射率: 84.1909 cm^3
• 极化性: 32.49192 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -2.91
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 7