1-[(1-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase编号: 855322
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: c1(nnn(c1)CC1CN(c2c3c(scc3C)ncn2)CCC1)C(=O)O
• Canonical SMILES: OC(=O)c1nnn(c1)CC1CCCN(C1)c1ncnc2c1c(C)cs2
• InChI: InChI=1S/C16H18N6O2S/c1-10-8-25-15-13(10)14(17-9-18-15)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: RTXNRUOAIVRPDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC传统名: 1-[(1-{5-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl)methyl]-1,2,3-triazole-4-carboxylic acid
• 别名: 1-{[1-(5-methylthieno[2,3-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: 2.9531279
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.497357
• LogD (pH = 7.4): -0.55536056
• Log P: 1.8784996
• 摩尔折射率: 106.1831 cm^3
• 极化性: 35.14442 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: 1.61
• LOG S: -3.19
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4