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

• ChemBase编号: 497098
• 分子式: C12H11N5O3S
• 平均质量: 305.31244
• 单一同位素质量: 305.05826024
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C12H11N5O3S/c18-9-7(5-14-11(20)16-9)1-2-13-10(19)8-6-17-3-4-21-12(17)15-8/h3-6H,1-2H2,(H,13,19)(H2,14,16,18,20)
• InChIKey: DNKHTERLHJBLIV-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]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[2-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)ethyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.012719
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.67990106
• LogD (pH = 7.4): -0.6809024
• Log P: -0.67985594
• 摩尔折射率: 85.7103 cm^3
• 极化性: 27.525003 Å^3
• 极化表面积: 104.6 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: 3
• Log P: 1.12
• LOG S: -2.38
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 4