N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide

• ChemBase编号: 611902
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: c12n(c(c(s2)C)C)cc(n1)CNC(=O)C(n1c(ncc1)C(C)C)C
• Canonical SMILES: O=C(C(n1ccnc1C(C)C)C)NCc1cn2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H23N5OS/c1-10(2)15-18-6-7-21(15)12(4)16(23)19-8-14-9-22-11(3)13(5)24-17(22)20-14/h6-7,9-10,12H,8H2,1-5H3,(H,19,23)
• InChIKey: XKMHUSVSWVWXOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propanamide
• IUPAC传统名: N-({2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-(2-isopropylimidazol-1-yl)propanamide
• 别名: N-[(2,3-dimethylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-(2-isopropyl-1H-imidazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.377902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3838086
• LogD (pH = 7.4): 2.2466655
• Log P: 2.3798919
• 摩尔折射率: 106.5998 cm^3
• 极化性: 35.94194 Å^3
• 极化表面积: 64.22 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: 1
• Log P: 2.84
• LOG S: -4.14
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 5