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

• ChemBase编号: 694493
• 分子式: C17H14N6O2S
• 平均质量: 366.39706
• 单一同位素质量: 366.08989472
• SMILES: c12nc(cn1ccs2)C(NC(=O)c1c(nc(nc1)c1ncccc1)O)C
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C17H14N6O2S/c1-10(13-9-23-6-7-26-17(23)21-13)20-15(24)11-8-19-14(22-16(11)25)12-4-2-3-5-18-12/h2-10H,1H3,(H,20,24)(H,19,22,25)
• InChIKey: ZPYGZBRQRLCQFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.613485
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.869769
• LogD (pH = 7.4): 2.8779624
• Log P: 2.8783305
• 摩尔折射率: 117.9127 cm^3
• 极化性: 36.34351 Å^3
• 极化表面积: 105.3 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: 2.72
• LOG S: -4.19
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 4