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

• ChemBase编号: 745453
• 分子式: C15H14N8O2S
• 平均质量: 370.38906
• 单一同位素质量: 370.09604273
• SMILES: c12nc(cn1ccs2)C(NC(=O)c1c(nc(nc1)Cn1ncnc1)O)C
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C15H14N8O2S/c1-9(11-5-22-2-3-26-15(22)20-11)19-13(24)10-4-17-12(21-14(10)25)6-23-8-16-7-18-23/h2-5,7-9H,6H2,1H3,(H,19,24)(H,17,21,25)
• InChIKey: VANIBDHQGLBBBJ-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-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.77121
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.143952
• LogD (pH = 7.4): 1.1524198
• Log P: 1.1527115
• 摩尔折射率: 117.2313 cm^3
• 极化性: 34.36982 Å^3
• 极化表面积: 123.12 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: 7
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.74
• 极化表面积: 123.12 Å^2
• 可自由旋转的化学键: 5