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

• ChemBase编号: 656807
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: c1(c2c(nc(n1)C)scc2)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: Cc1nc(N2CCC(CC2)c2ncc[nH]2)c2c(n1)scc2
• InChI: InChI=1S/C15H17N5S/c1-10-18-14(12-4-9-21-15(12)19-10)20-7-2-11(3-8-20)13-16-5-6-17-13/h4-6,9,11H,2-3,7-8H2,1H3,(H,16,17)
• InChIKey: HEONNAQFJMOQLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.58957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6860392
• LogD (pH = 7.4): 2.6739895
• Log P: 2.8668253
• 摩尔折射率: 84.5732 cm^3
• 极化性: 31.768496 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: 1.43
• LOG S: -2.6
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2