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

• ChemBase编号: 465140
• 分子式: C13H14N6O3S
• 平均质量: 334.35366
• 单一同位素质量: 334.08480934
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(c1nc2n(c1)ncs2)C)C
• Canonical SMILES: CC(c1nc2n(c1)ncs2)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C13H14N6O3S/c1-7(8-5-19-12(16-8)23-6-14-19)15-11(21)9-4-10(20)18(3)13(22)17(9)2/h4-7H,1-3H3,(H,15,21)
• InChIKey: HJTMKFVAQLIYNE-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)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.913157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17988883
• LogD (pH = 7.4): -0.1794254
• Log P: -0.1794183
• 摩尔折射率: 103.9223 cm^3
• 极化性: 30.543198 Å^3
• 极化表面积: 99.91 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: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.67
• 极化表面积: 103.29 Å^2
• 可自由旋转的化学键: 3