N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 789030
• 分子式: C11H14N6OS
• 平均质量: 278.33346
• 单一同位素质量: 278.0949801
• SMILES: c12=NCCCn1c(cs2)CCNC(=O)c1[nH]nnc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCCc1csc2=NCCCn12
• InChI: InChI=1S/C11H14N6OS/c18-10(9-6-14-16-15-9)12-4-2-8-7-19-11-13-3-1-5-17(8)11/h6-7H,1-5H2,(H,12,18)(H,14,15,16)
• InChIKey: HYNVMYDUSGUIAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-(2-{5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl}ethyl)-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.087407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1794202
• LogD (pH = 7.4): -1.9918463
• Log P: -1.8156894
• 摩尔折射率: 75.9983 cm^3
• 极化性: 27.164259 Å^3
• 极化表面积: 86.27 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: 4
• 质子供体: 2
• Log P: -0.48
• LOG S: -2.14
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 4