N-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 821772
• 分子式: C13H14N6O2S
• 平均质量: 318.35426
• 单一同位素质量: 318.08989472
• SMILES: c12c(c(=O)[nH]c(n1)CCNC(=O)c1[nH]nnc1)c(c(s2)C)C
• Canonical SMILES: O=C(c1[nH]nnc1)NCCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C13H14N6O2S/c1-6-7(2)22-13-10(6)12(21)16-9(17-13)3-4-14-11(20)8-5-15-19-18-8/h5H,3-4H2,1-2H3,(H,14,20)(H,15,18,19)(H,16,17,21)
• InChIKey: LLXOUOBZZJFBSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-(2-{5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)ethyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1620326
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6244005
• LogD (pH = 7.4): -0.40343916
• Log P: 0.70837384
• 摩尔折射率: 83.8484 cm^3
• 极化性: 29.413685 Å^3
• 极化表面积: 112.13 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: 5
• 质子供体: 3
• Log P: 0.27
• LOG S: -3.06
• 极化表面积: 116.42 Å^2
• 可自由旋转的化学键: 4