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

• ChemBase编号: 533185
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(Cc2nc(no2)C)CC1
• Canonical SMILES: Cc1noc(n1)CC1CCN(CC1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C17H21N5OS/c1-10-11(2)24-17-15(10)16(18-9-19-17)22-6-4-13(5-7-22)8-14-20-12(3)21-23-14/h9,13H,4-8H2,1-3H3
• InChIKey: KCHAZLINYJAAOP-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-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 5,6-dimethyl-4-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]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): 4.117555
• LogD (pH = 7.4): 4.124567
• Log P: 4.124657
• 摩尔折射率: 96.9071 cm^3
• 极化性: 35.44471 Å^3
• 极化表面积: 67.94 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: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.91
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 3