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

• ChemBase编号: 486550
• 分子式: C18H18N6S2
• 平均质量: 382.50572
• 单一同位素质量: 382.10343661
• SMILES: c1(c2sccc2ncn1)N1CC(c2n(Cc3ncsc3)ccn2)CCC1
• Canonical SMILES: C1CC(CN(C1)c1ncnc2c1scc2)c1nccn1Cc1cscn1
• InChI: InChI=1S/C18H18N6S2/c1-2-13(17-19-4-6-24(17)9-14-10-25-12-22-14)8-23(5-1)18-16-15(3-7-26-16)20-11-21-18/h3-4,6-7,10-13H,1-2,5,8-9H2
• InChIKey: VLSWMFYRDPJUCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine
• IUPAC传统名: 3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]-1-{thieno[3,2-d]pyrimidin-4-yl}piperidine
• 别名: 4-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}thieno[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): 2.2105403
• LogD (pH = 7.4): 3.0308566
• Log P: 3.1327302
• 摩尔折射率: 103.6657 cm^3
• 极化性: 39.79549 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.98
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4