methyl 2-[(3-methylbutyl)sulfamoyl]-6-(quinolin-4-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 767544
• 分子式: C24H29N3O4S2
• 平均质量: 487.63476
• 单一同位素质量: 487.15994842
• SMILES: c1(c(c2c(s1)CN(Cc1c3c(ncc1)cccc3)CC2)C(=O)OC)S(=O)(=O)NCCC(C)C
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)NCCC(C)C)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C24H29N3O4S2/c1-16(2)8-12-26-33(29,30)24-22(23(28)31-3)19-10-13-27(15-21(19)32-24)14-17-9-11-25-20-7-5-4-6-18(17)20/h4-7,9,11,16,26H,8,10,12-15H2,1-3H3
• InChIKey: LJTXFWGAMZYYTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(3-methylbutyl)sulfamoyl]-6-(quinolin-4-ylmethyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[(3-methylbutyl)sulfamoyl]-6-(quinolin-4-ylmethyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(3-methylbutyl)amino]sulfonyl}-6-(4-quinolinylmethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.732509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4675424
• LogD (pH = 7.4): 4.1739745
• Log P: 4.206619
• 摩尔折射率: 129.9961 cm^3
• 极化性: 52.21398 Å^3
• 极化表面积: 88.6 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: 7
• 质子供体: 1
• Log P: 4.56
• LOG S: -4.53
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6