methyl 6-(but-2-ynoyl)-2-[(cyclopropylmethyl)(propyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 680277
• 分子式: C20H26N2O5S2
• 平均质量: 438.56084
• 单一同位素质量: 438.12831394
• SMILES: c1(S(=O)(=O)N(CC2CC2)CCC)c(c2c(s1)CN(C(=O)C#CC)CC2)C(=O)OC
• Canonical SMILES: CCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)C#CC)CC1CC1
• InChI: InChI=1S/C20H26N2O5S2/c1-4-6-17(23)21-11-9-15-16(13-21)28-20(18(15)19(24)27-3)29(25,26)22(10-5-2)12-14-7-8-14/h14H,5,7-13H2,1-3H3
• InChIKey: LEKSYNYQNRMUCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-(but-2-ynoyl)-2-[(cyclopropylmethyl)(propyl)sulfamoyl]-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-(but-2-ynoyl)-2-[cyclopropylmethyl(propyl)sulfamoyl]-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 6-(2-butynoyl)-2-{[(cyclopropylmethyl)(propyl)amino]sulfonyl}-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2188158
• LogD (pH = 7.4): 3.2188158
• Log P: 3.2188158
• 摩尔折射率: 112.0636 cm^3
• 极化性: 43.27075 Å^3
• 极化表面积: 83.99 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: 0
• Log P: 2.13
• LOG S: -4.1
• 极化表面积: 83.99 Å^2
• 可自由旋转的化学键: 5