N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 710125
• 分子式: C12H10N6OS2
• 平均质量: 318.3774
• 单一同位素质量: 318.03575097
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC(c1nc2n(c1)ncs2)C
• Canonical SMILES: CC(c1nc2n(c1)ncs2)NC(=O)c1nc2n(c1)ccs2
• InChI: InChI=1S/C12H10N6OS2/c1-7(8-5-18-12(15-8)21-6-13-18)14-10(19)9-4-17-2-3-20-11(17)16-9/h2-7H,1H3,(H,14,19)
• InChIKey: HPOBZEOFIBEDRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.131564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4370717
• LogD (pH = 7.4): 1.4375716
• Log P: 1.4375781
• 摩尔折射率: 111.2509 cm^3
• 极化性: 29.039957 Å^3
• 极化表面积: 76.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.16
• 极化表面积: 76.59 Å^2
• 可自由旋转的化学键: 3