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

• ChemBase编号: 617517
• 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)NCCc1nnc(s1)C
• Canonical SMILES: Cc1nnc(s1)CCNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C13H18N4OS2/c1-7(2)13-15-8(3)11(20-13)12(18)14-6-5-10-17-16-9(4)19-10/h7H,5-6H2,1-4H3,(H,14,18)
• InChIKey: WCCRHJLZOZGQKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.867376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2694535
• LogD (pH = 7.4): 1.2695136
• Log P: 1.2695146
• 摩尔折射率: 81.6701 cm^3
• 极化性: 30.206612 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.2
• LOG S: -2.49
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 5