2-{[2-(2-methylpropanamido)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 739747
• 分子式: C14H21N3O5S2
• 平均质量: 375.46364
• 单一同位素质量: 375.09226279
• SMILES: c1(c(c2c(s1)CNCC2)C(=O)O)S(=O)(=O)NCCNC(=O)C(C)C
• Canonical SMILES: CC(C(=O)NCCNS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C14H21N3O5S2/c1-8(2)12(18)16-5-6-17-24(21,22)14-11(13(19)20)9-3-4-15-7-10(9)23-14/h8,15,17H,3-7H2,1-2H3,(H,16,18)(H,19,20)
• InChIKey: MBEYGCPUMMAOAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(2-methylpropanamido)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[2-(2-methylpropanamido)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[2-(isobutyrylamino)ethyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8395216
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.0679069
• LogD (pH = 7.4): -2.1684377
• Log P: -2.0686097
• 摩尔折射率: 89.5712 cm^3
• 极化性: 35.322247 Å^3
• 极化表面积: 124.6 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: 4
• Log P: -0.72
• LOG S: -2.63
• 极化表面积: 124.6 Å^2
• 可自由旋转的化学键: 6