N-[2-(dimethylsulfamoyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 542154
• 分子式: C13H22N4O3S2
• 平均质量: 346.46878
• 单一同位素质量: 346.11333258
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1sc(nc1)CN1CCCC1
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H22N4O3S2/c1-16(2)22(19,20)8-5-14-13(18)11-9-15-12(21-11)10-17-6-3-4-7-17/h9H,3-8,10H2,1-2H3,(H,14,18)
• InChIKey: GYSNDPIMTMECPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.454043
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9068743
• LogD (pH = 7.4): -0.90192205
• Log P: -0.8480781
• 摩尔折射率: 86.4514 cm^3
• 极化性: 33.75991 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.35
• LOG S: -3.33
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6