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

• ChemBase编号: 374439
• 分子式: C15H12N6O2S2
• 平均质量: 372.42478
• 单一同位素质量: 372.04631565
• SMILES: c12nc(cn1ncs2)C(NC(=O)c1c(nc(nc1)c1sccc1)O)C
• Canonical SMILES: O=C(c1cnc(nc1O)c1cccs1)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C15H12N6O2S2/c1-8(10-6-21-15(19-10)25-7-17-21)18-13(22)9-5-16-12(20-14(9)23)11-3-2-4-24-11/h2-8H,1H3,(H,18,22)(H,16,20,23)
• InChIKey: IOQWRYMUBCODPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.667063
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2179663
• LogD (pH = 7.4): 3.218208
• Log P: 3.218442
• 摩尔折射率: 125.4282 cm^3
• 极化性: 35.114487 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: 1.49
• LOG S: -3.19
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 4