4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 327548
• 分子式: C15H18N6S
• 平均质量: 314.40862
• 单一同位素质量: 314.13136561
• SMILES: c1(c2sccc2ncn1)N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C15H18N6S/c1-20-10-18-19-13(20)8-11-2-5-21(6-3-11)15-14-12(4-7-22-14)16-9-17-15/h4,7,9-11H,2-3,5-6,8H2,1H3
• InChIKey: VJXRKBGUAQZDJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 4-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine
• 别名: 4-{4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidin-1-yl}thieno[3,2-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7318277
• LogD (pH = 7.4): 1.740128
• Log P: 1.7402347
• 摩尔折射率: 89.3122 cm^3
• 极化性: 33.388195 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.0
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3