5-{[(5-methylpyrazin-2-yl)methyl]carbamoyl}thiophene-2-carboxylic acid

• ChemBase编号: 632761
• 分子式: C12H11N3O3S
• 平均质量: 277.29904
• 单一同位素质量: 277.05211223
• SMILES: s1c(C(=O)NCc2ncc(nc2)C)ccc1C(=O)O
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C12H11N3O3S/c1-7-4-14-8(5-13-7)6-15-11(16)9-2-3-10(19-9)12(17)18/h2-5H,6H2,1H3,(H,15,16)(H,17,18)
• InChIKey: YKZFCTJXYZGBEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(5-methylpyrazin-2-yl)methyl]carbamoyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[(5-methylpyrazin-2-yl)methyl]carbamoyl}thiophene-2-carboxylic acid
• 别名: 5-({[(5-methylpyrazin-2-yl)methyl]amino}carbonyl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.296294
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9362868
• LogD (pH = 7.4): -3.1749642
• Log P: 0.2524362
• 摩尔折射率: 68.3314 cm^3
• 极化性: 25.724981 Å^3
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.7
• LOG S: -1.82
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 4