2-{2-[4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 821418
• 分子式: C18H21N7OS
• 平均质量: 383.47064
• 单一同位素质量: 383.15282933
• SMILES: c12c(c(=O)[nH]c(n1)CCn1nnc(c3c(nn(c3)CC)C)c1)c(c(s2)C)C
• Canonical SMILES: CCn1cc(c(n1)C)c1nnn(c1)CCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C18H21N7OS/c1-5-24-8-13(11(3)22-24)14-9-25(23-21-14)7-6-15-19-17(26)16-10(2)12(4)27-18(16)20-15/h8-9H,5-7H2,1-4H3,(H,19,20,26)
• InChIKey: VRJSWCNWWMQFOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 2-{2-[4-(1-ethyl-3-methylpyrazol-4-yl)-1,2,3-triazol-1-yl]ethyl}-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 2-{2-[4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.520539
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7859178
• LogD (pH = 7.4): 2.7840738
• Log P: 2.7868464
• 摩尔折射率: 128.2195 cm^3
• 极化性: 39.470753 Å^3
• 极化表面积: 89.99 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.63
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 5