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

• ChemBase编号: 609735
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(Cc2n(cnn2)C)CC1
• Canonical SMILES: Cn1cnnc1CC1CCN(CC1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C17H22N6S/c1-11-12(2)24-17-15(11)16(18-9-19-17)23-6-4-13(5-7-23)8-14-21-20-10-22(14)3/h9-10,13H,4-8H2,1-3H3
• InChIKey: IYYQXMZZGCEFJK-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-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• 别名: 5,6-dimethyl-4-{4-[(4-methyl-4H-1,2,4-triazol-3-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): 2.8731046
• LogD (pH = 7.4): 2.881027
• Log P: 2.8811285
• 摩尔折射率: 99.7343 cm^3
• 极化性: 36.252 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: 2.51
• LOG S: -3.84
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3