2-(2-methyl-1,3-thiazol-4-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)acetamide

• ChemBase编号: 601522
• 分子式: C14H20N4OS
• 平均质量: 292.3998
• 单一同位素质量: 292.13578228
• SMILES: c1(n(ccn1)C)CN(C(=O)Cc1nc(sc1)C)C(C)C
• Canonical SMILES: CC(N(C(=O)Cc1csc(n1)C)Cc1nccn1C)C
• InChI: InChI=1S/C14H20N4OS/c1-10(2)18(8-13-15-5-6-17(13)4)14(19)7-12-9-20-11(3)16-12/h5-6,9-10H,7-8H2,1-4H3
• InChIKey: DRNFJLJDGFAYEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1,3-thiazol-4-yl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-(2-methyl-1,3-thiazol-4-yl)-N-[(1-methylimidazol-2-yl)methyl]acetamide
• 别名: N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.54540265
• LogD (pH = 7.4): 1.0776623
• Log P: 1.09534
• 摩尔折射率: 79.2168 cm^3
• 极化性: 30.312067 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 0.18
• LOG S: -2.8
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5