N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 377628
• 分子式: C13H18N4OS2
• 平均质量: 310.43822
• 单一同位素质量: 310.09220322
• SMILES: c1(sc(nc1C)C(C)C)C(=O)N(Cc1c(nns1)C)C
• Canonical SMILES: CN(C(=O)c1sc(nc1C)C(C)C)Cc1snnc1C
• InChI: InChI=1S/C13H18N4OS2/c1-7(2)12-14-9(4)11(19-12)13(18)17(5)6-10-8(3)15-16-20-10/h7H,6H2,1-5H3
• InChIKey: ZWGOXHNFDWIOAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.137392
• LogD (pH = 7.4): 2.137447
• Log P: 2.1374478
• 摩尔折射率: 81.4421 cm^3
• 极化性: 30.217558 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.81
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4