3-{[2-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-3-yl)-1H-imidazol-1-yl]methyl}pyridine

• ChemBase编号: 555883
• 分子式: C20H20N6S
• 平均质量: 376.478
• 单一同位素质量: 376.14701567
• SMILES: c1(c2sccc2ncn1)N1CC(c2n(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: c1ccc(cn1)Cn1ccnc1C1CCCN(C1)c1ncnc2c1scc2
• InChI: InChI=1S/C20H20N6S/c1-3-15(11-21-6-1)12-26-9-7-22-19(26)16-4-2-8-25(13-16)20-18-17(5-10-27-18)23-14-24-20/h1,3,5-7,9-11,14,16H,2,4,8,12-13H2
• InChIKey: WUNCSXXGIHBTHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-3-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 3-{[2-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-3-yl)imidazol-1-yl]methyl}pyridine
• 别名: 4-{3-[1-(pyridin-3-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): 2.0817547
• LogD (pH = 7.4): 3.0679104
• Log P: 3.174793
• 摩尔折射率: 106.8226 cm^3
• 极化性: 41.115005 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: 2.62
• LOG S: -2.88
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4