N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

• ChemBase编号: 585816
• 分子式: C19H17N5O3S
• 平均质量: 395.43498
• 单一同位素质量: 395.10521043
• SMILES: n12c(nc(c2)c2c(C)cccc2)scc1C(=O)NCCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1csc2n1cc(n2)c1ccccc1C)NCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H17N5O3S/c1-11-4-2-3-5-13(11)14-9-24-15(10-28-19(24)22-14)17(26)20-7-6-12-8-21-18(27)23-16(12)25/h2-5,8-10H,6-7H2,1H3,(H,20,26)(H2,21,23,25,27)
• InChIKey: JDQXIMWMHILMOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• IUPAC传统名: N-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
• 别名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethyl]-6-(2-methylphenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.01274
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3991797
• LogD (pH = 7.4): 1.3997258
• Log P: 1.4007919
• 摩尔折射率: 115.7652 cm^3
• 极化性: 40.060234 Å^3
• 极化表面积: 104.6 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: 3
• Log P: 2.99
• LOG S: -4.64
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 5