2-[(2-ethylpyrimidin-5-yl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 687186
• 分子式: C12H17N3O3S
• 平均质量: 283.34668
• 单一同位素质量: 283.09906242
• SMILES: C(=O)(c1cnc(nc1)CC)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C12H17N3O3S/c1-3-10-13-6-8(7-14-10)11(16)15-9(12(17)18)4-5-19-2/h6-7,9H,3-5H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: ULQVIOMTDRIYRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethylpyrimidin-5-yl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: 2-[(2-ethylpyrimidin-5-yl)formamido]-4-(methylsulfanyl)butanoic acid
• 别名: N-[(2-ethyl-5-pyrimidinyl)carbonyl]methionine

理论计算性质

JChem

• Acid pKa: 3.1535878
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4469677
• LogD (pH = 7.4): -2.6222315
• Log P: 0.88310397
• 摩尔折射率: 73.6159 cm^3
• 极化性: 27.842592 Å^3
• 极化表面积: 92.18 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: 0.51
• LOG S: -1.7
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 7