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

• ChemBase编号: 535383
• 分子式: C13H13N5O3S
• 平均质量: 319.33902
• 单一同位素质量: 319.0739103
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCCc1nc2n(c1)ccs2
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C13H13N5O3S/c1-17-7-9(11(20)16-12(17)21)10(19)14-3-2-8-6-18-4-5-22-13(18)15-8/h4-7H,2-3H2,1H3,(H,14,19)(H,16,20,21)
• InChIKey: QHZSUCKNTPWSBU-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)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1-methyl-2,4-dioxo-3H-pyrimidine-5-carboxamide
• 别名: N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.977125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7838002
• LogD (pH = 7.4): -0.77613866
• Log P: -0.76467574
• 摩尔折射率: 89.9034 cm^3
• 极化性: 29.532516 Å^3
• 极化表面积: 95.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.25
• LOG S: -2.62
• 极化表面积: 101.26 Å^2
• 可自由旋转的化学键: 4