2-[(4-methylpiperazin-1-yl)sulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 424926
• 分子式: C13H19N3O4S2
• 平均质量: 345.43766
• 单一同位素质量: 345.0816981
• SMILES: c1(S(=O)(=O)N2CCN(CC2)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C13H19N3O4S2/c1-15-4-6-16(7-5-15)22(19,20)13-11(12(17)18)9-2-3-14-8-10(9)21-13/h14H,2-8H2,1H3,(H,17,18)
• InChIKey: PJUNMIMSSZMGEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methylpiperazin-1-yl)sulfonyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-(4-methylpiperazin-1-ylsulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-[(4-methylpiperazin-1-yl)sulfonyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.5845253
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6619403
• LogD (pH = 7.4): -2.3581913
• Log P: -2.318521
• 摩尔折射率: 83.923 cm^3
• 极化性: 33.0141 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.11
• LOG S: -1.62
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2