2-{[5-(carboxymethyl)pyrimidin-4-yl]amino}-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 754620
• 分子式: C11H15N3O4S
• 平均质量: 285.3195
• 单一同位素质量: 285.07832698
• SMILES: c1(c(CC(=O)O)cncn1)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)Nc1ncncc1CC(=O)O
• InChI: InChI=1S/C11H15N3O4S/c1-19-3-2-8(11(17)18)14-10-7(4-9(15)16)5-12-6-13-10/h5-6,8H,2-4H2,1H3,(H,15,16)(H,17,18)(H,12,13,14)
• InChIKey: RWCVAWPQFOYLRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(carboxymethyl)pyrimidin-4-yl]amino}-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: 2-{[5-(carboxymethyl)pyrimidin-4-yl]amino}-4-(methylsulfanyl)butanoic acid
• 别名: N-[5-(carboxymethyl)pyrimidin-4-yl]methionine

理论计算性质

JChem

• Acid pKa: 3.0714946
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.264839
• LogD (pH = 7.4): -6.147188
• Log P: -1.0805821
• 摩尔折射率: 72.2044 cm^3
• 极化性: 26.794178 Å^3
• 极化表面积: 112.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.08
• LOG S: 0.25
• 极化表面积: 112.41 Å^2
• 可自由旋转的化学键: 8