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

• ChemBase编号: 540354
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: c12c(N3CC(c4ncc[nH]4)CCC3)ncnc2c(cs1)C
• Canonical SMILES: Cc1csc2c1ncnc2N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C15H17N5S/c1-10-8-21-13-12(10)18-9-19-15(13)20-6-2-3-11(7-20)14-16-4-5-17-14/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,16,17)
• InChIKey: OJYYNMLFWPYLGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-2-yl)-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-(1H-imidazol-2-yl)-1-{7-methylthieno[3,2-d]pyrimidin-4-yl}piperidine
• 别名: 4-[3-(1H-imidazol-2-yl)-1-piperidinyl]-7-methylthieno[3,2-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.472269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9840994
• LogD (pH = 7.4): 2.8037727
• Log P: 2.9577377
• 摩尔折射率: 84.5114 cm^3
• 极化性: 32.416203 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.56
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2