4-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 834348
• 分子式: C14H20N4OS2
• 平均质量: 324.4648
• 单一同位素质量: 324.10785328
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1sc(nc1C)C(C)C)NCCSc1nccn1C
• InChI: InChI=1S/C14H20N4OS2/c1-9(2)13-17-10(3)11(21-13)12(19)15-6-8-20-14-16-5-7-18(14)4/h5,7,9H,6,8H2,1-4H3,(H,15,19)
• InChIKey: YQTJYVQTEYFIOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-4-methyl-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1,3-thiazole-5-carboxamide
• 别名: 2-isopropyl-4-methyl-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.861557
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1187618
• LogD (pH = 7.4): 2.2935727
• Log P: 2.2964602
• 摩尔折射率: 87.6351 cm^3
• 极化性: 33.11375 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.49
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6