N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide

• ChemBase编号: 581970
• 分子式: C14H15N5O3S
• 平均质量: 333.3656
• 单一同位素质量: 333.08956037
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCCc1nc2n(c1)ccs2
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C14H15N5O3S/c1-9-6-19(13(22)17-12(9)21)8-11(20)15-3-2-10-7-18-4-5-23-14(18)16-10/h4-7H,2-3,8H2,1H3,(H,15,20)(H,17,21,22)
• InChIKey: ZABKVHQYTUKMLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• 别名: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.001412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49734607
• LogD (pH = 7.4): -0.4797027
• Log P: -0.478385
• 摩尔折射率: 94.2708 cm^3
• 极化性: 31.35325 Å^3
• 极化表面积: 95.81 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: 4
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.2
• 极化表面积: 101.26 Å^2
• 可自由旋转的化学键: 5