6-tert-butyl-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-oxo-2,3-dihydropyrimidine-4-carboxamide

• ChemBase编号: 523884
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c12n(cc(n1)CCNC(=O)c1cc(nc(=O)[nH]1)C(C)(C)C)ccs2
• Canonical SMILES: O=C(c1cc(nc(=O)[nH]1)C(C)(C)C)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C16H19N5O2S/c1-16(2,3)12-8-11(19-14(23)20-12)13(22)17-5-4-10-9-21-6-7-24-15(21)18-10/h6-9H,4-5H2,1-3H3,(H,17,22)(H,19,20,23)
• InChIKey: SRYUUQBQFFBSSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-oxo-2,3-dihydropyrimidine-4-carboxamide
• IUPAC传统名: 6-tert-butyl-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-oxo-3H-pyrimidine-4-carboxamide
• 别名: 6-tert-butyl-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-oxo-2,3-dihydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.566636
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2973812
• LogD (pH = 7.4): 1.2910194
• Log P: 1.3165277
• 摩尔折射率: 103.5261 cm^3
• 极化性: 34.466034 Å^3
• 极化表面积: 87.86 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: 0.72
• LOG S: -2.33
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5