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

• ChemBase编号: 704861
• 分子式: C18H14FN5O3S
• 平均质量: 399.3988632
• 单一同位素质量: 399.08013855
• SMILES: n12c(nc(c2)c2cc(F)ccc2)scc1C(=O)NCCc1c(=O)[nH]c(=O)[nH]c1
• Canonical SMILES: Fc1cccc(c1)c1cn2c(n1)scc2C(=O)NCCc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H14FN5O3S/c19-12-3-1-2-10(6-12)13-8-24-14(9-28-18(24)22-13)16(26)20-5-4-11-7-21-17(27)23-15(11)25/h1-3,6-9H,4-5H2,(H,20,26)(H2,21,23,25,27)
• InChIKey: GHOSAXNDFXGJSD-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-(3-fluorophenyl)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-(3-fluorophenyl)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-(3-fluorophenyl)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): 1.0284718
• LogD (pH = 7.4): 1.0290065
• Log P: 1.0300725
• 摩尔折射率: 110.9404 cm^3
• 极化性: 38.037018 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: 2.55
• LOG S: -4.29
• 极化表面积: 112.12 Å^2
• 可自由旋转的化学键: 5