1-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 353218
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: s1c(nnc1C(CC)(C)C)NC(=O)NCCc1nc2n(c1)cccc2
• Canonical SMILES: CCC(c1nnc(s1)NC(=O)NCCc1nc2n(c1)cccc2)(C)C
• InChI: InChI=1S/C17H22N6OS/c1-4-17(2,3)14-21-22-16(25-14)20-15(24)18-9-8-12-11-23-10-6-5-7-13(23)19-12/h5-7,10-11H,4,8-9H2,1-3H3,(H2,18,20,22,24)
• InChIKey: MGHXXVFSEANODL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-3-[5-(2-methylbutan-2-yl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-[5-(1,1-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-N'-(2-imidazo[1,2-a]pyridin-2-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 10.335767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.028399
• LogD (pH = 7.4): 2.7298923
• Log P: 2.756814
• 摩尔折射率: 100.7112 cm^3
• 极化性: 36.824715 Å^3
• 极化表面积: 84.21 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: 3.21
• LOG S: -4.55
• 极化表面积: 84.21 Å^2
• 可自由旋转的化学键: 6