1-[(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 520488
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c12c(N3CC(Cn4nnc(c4)C(=O)O)CCC3)ncnc2c(cs1)C
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)c1ncnc2c1scc2C
• InChI: InChI=1S/C16H18N6O2S/c1-10-8-25-14-13(10)17-9-18-15(14)21-4-2-3-11(5-21)6-22-7-12(16(23)24)19-20-22/h7-9,11H,2-6H2,1H3,(H,23,24)
• InChIKey: ZAJNRSJHOHQJIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-[(1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidin-3-yl)methyl]-1,2,3-triazole-4-carboxylic acid
• 别名: 1-{[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9207618
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.49659356
• LogD (pH = 7.4): -0.5400274
• Log P: 1.9852043
• 摩尔折射率: 105.8585 cm^3
• 极化性: 35.774452 Å^3
• 极化表面积: 97.03 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: 1
• Log P: 2.52
• LOG S: -3.96
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4