2-[(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]-N-[2-methyl-6-(propan-2-yl)phenyl]acetamide

• ChemBase编号: 345078
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c12nc(cn1ncs2)C(NCC(=O)Nc1c(C(C)C)cccc1C)C
• Canonical SMILES: O=C(Nc1c(C)cccc1C(C)C)CNC(c1nc2n(c1)ncs2)C
• InChI: InChI=1S/C18H23N5OS/c1-11(2)14-7-5-6-12(3)17(14)22-16(24)8-19-13(4)15-9-23-18(21-15)25-10-20-23/h5-7,9-11,13,19H,8H2,1-4H3,(H,22,24)
• InChIKey: IKYKKDCKUCXUDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]-N-[2-methyl-6-(propan-2-yl)phenyl]acetamide
• IUPAC传统名: 2-[(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)amino]-N-(2-isopropyl-6-methylphenyl)acetamide
• 别名: 2-[(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)amino]-N-(2-isopropyl-6-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.659953
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1119027
• LogD (pH = 7.4): 3.5027792
• Log P: 3.6619978
• 摩尔折射率: 122.4227 cm^3
• 极化性: 37.99856 Å^3
• 极化表面积: 71.32 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: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.29
• 极化表面积: 71.32 Å^2
• 可自由旋转的化学键: 6