1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 639360
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(c2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C16H19N5OS/c1-9-10(2)23-16-13(9)15(17-8-18-16)21-6-4-12(5-7-21)14-19-11(3)22-20-14/h8,12H,4-7H2,1-3H3
• InChIKey: RBUSZHRTHYCEEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidine
• 别名: 5,6-dimethyl-4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.926051
• LogD (pH = 7.4): 3.9330585
• Log P: 3.9331486
• 摩尔折射率: 92.332 cm^3
• 极化性: 33.61029 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.49
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 2