4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidine

• ChemBase编号: 656117
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c12c(N3CCC(n4nnc(c4)C(C)(C)C)CC3)ncnc2c(cs1)C
• Canonical SMILES: Cc1csc2c1ncnc2N1CCC(CC1)n1nnc(c1)C(C)(C)C
• InChI: InChI=1S/C18H24N6S/c1-12-10-25-16-15(12)19-11-20-17(16)23-7-5-13(6-8-23)24-9-14(21-22-24)18(2,3)4/h9-11,13H,5-8H2,1-4H3
• InChIKey: KTEFOEDMAUQRQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 4-(4-tert-butyl-1,2,3-triazol-1-yl)-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidine
• 别名: 4-[4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-7-methylthieno[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): 4.3100095
• LogD (pH = 7.4): 4.3152394
• Log P: 4.3153067
• 摩尔折射率: 112.549 cm^3
• 极化性: 38.82071 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: 3.68
• LOG S: -4.94
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3