methyl 2-[(cyclopropylmethyl)(propyl)sulfamoyl]-6-(1,3-thiazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase编号: 392675
• 分子式: C20H25N3O5S3
• 平均质量: 483.6246
• 单一同位素质量: 483.09563392
• SMILES: c1(S(=O)(=O)N(CC2CC2)CCC)c(c2c(s1)CN(C(=O)c1scnc1)CC2)C(=O)OC
• Canonical SMILES: CCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1cncs1)CC1CC1
• InChI: InChI=1S/C20H25N3O5S3/c1-3-7-23(10-13-4-5-13)31(26,27)20-17(19(25)28-2)14-6-8-22(11-16(14)30-20)18(24)15-9-21-12-29-15/h9,12-13H,3-8,10-11H2,1-2H3
• InChIKey: KAQVDZYZNBQBGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(cyclopropylmethyl)(propyl)sulfamoyl]-6-(1,3-thiazole-5-carbonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC传统名: methyl 2-[cyclopropylmethyl(propyl)sulfamoyl]-6-(1,3-thiazole-5-carbonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• 别名: methyl 2-{[(cyclopropylmethyl)(propyl)amino]sulfonyl}-6-(1,3-thiazol-5-ylcarbonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6224725
• LogD (pH = 7.4): 2.6224768
• Log P: 2.6224768
• 摩尔折射率: 119.0855 cm^3
• 极化性: 46.100536 Å^3
• 极化表面积: 96.88 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: 0
• Log P: 2.74
• LOG S: -3.04
• 极化表面积: 96.88 Å^2
• 可自由旋转的化学键: 5