4-hydroxy-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 347108
• 分子式: C15H14N6O2S2
• 平均质量: 374.44066
• 单一同位素质量: 374.06196572
• SMILES: c1(nc(sc1)C)c1nc(c(C(=O)NCc2nc3n(c2)CCS3)cn1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H14N6O2S2/c1-8-18-11(7-25-8)12-16-5-10(14(23)20-12)13(22)17-4-9-6-21-2-3-24-15(21)19-9/h5-7H,2-4H2,1H3,(H,17,22)(H,16,20,23)
• InChIKey: VSXGDMFZNSIQLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.584375
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4209232
• LogD (pH = 7.4): 2.4625134
• Log P: 2.4633596
• 摩尔折射率: 106.0883 cm^3
• 极化性: 36.106293 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: 0.35
• LOG S: -3.54
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 4