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

• ChemBase编号: 832288
• 分子式: C19H24N4O5S3
• 平均质量: 484.61266
• 单一同位素质量: 484.09088289
• SMILES: c1(S(=O)(=O)N(CC2CC2)CCC)c(c2c(s1)CN(C(=O)c1nsnc1)CC2)C(=O)OC
• Canonical SMILES: CCCN(S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C2)C(=O)c1nsnc1)CC1CC1
• InChI: InChI=1S/C19H24N4O5S3/c1-3-7-23(10-12-4-5-12)31(26,27)19-16(18(25)28-2)13-6-8-22(11-15(13)29-19)17(24)14-9-20-30-21-14/h9,12H,3-8,10-11H2,1-2H3
• InChIKey: QVNJJWGXJWARTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5995467
• LogD (pH = 7.4): 2.5995467
• Log P: 2.5995467
• 摩尔折射率: 118.4972 cm^3
• 极化性: 45.318863 Å^3
• 极化表面积: 109.77 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: 8
• 质子供体: 0
• Log P: 3.13
• LOG S: -2.64
• 极化表面积: 109.77 Å^2
• 可自由旋转的化学键: 5