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

• ChemBase编号: 776812
• 分子式: C14H13N9O2S
• 平均质量: 371.37712
• 单一同位素质量: 371.0912917
• SMILES: c12nc(cn1ncs2)C(NC(=O)c1c(nc(nc1)Cn1ncnc1)O)C
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NC(c1cn2c(n1)scn2)C
• InChI: InChI=1S/C14H13N9O2S/c1-8(10-3-23-14(20-10)26-7-18-23)19-12(24)9-2-16-11(21-13(9)25)4-22-6-15-5-17-22/h2-3,5-8H,4H2,1H3,(H,19,24)(H,16,21,25)
• InChIKey: UDAIVKWECHOTSO-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-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.770683
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.0058516
• LogD (pH = 7.4): 1.00635
• Log P: 1.0065382
• 摩尔折射率: 125.328 cm^3
• 极化性: 33.563366 Å^3
• 极化表面积: 136.01 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: 8
• 质子供体: 2
• Log P: -0.93
• LOG S: -2.42
• 极化表面积: 136.01 Å^2
• 可自由旋转的化学键: 5