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

• ChemBase编号: 688211
• 分子式: C20H20N6S
• 平均质量: 376.478
• 单一同位素质量: 376.14701567
• SMILES: c1(c2c(ncn1)scc2)N1CC(c2n(ccn2)Cc2ncccc2)CCC1
• Canonical SMILES: c1ccc(nc1)Cn1ccnc1C1CCCN(C1)c1ncnc2c1ccs2
• InChI: InChI=1S/C20H20N6S/c1-2-7-21-16(5-1)13-26-10-8-22-18(26)15-4-3-9-25(12-15)19-17-6-11-27-20(17)24-14-23-19/h1-2,5-8,10-11,14-15H,3-4,9,12-13H2
• InChIKey: OAQJHHWZFZBECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 2-{[2-(1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl)imidazol-1-yl]methyl}pyridine
• 别名: 4-{3-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2122908
• LogD (pH = 7.4): 3.1344185
• Log P: 3.2378767
• 摩尔折射率: 106.625 cm^3
• 极化性: 40.457714 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: 1.71
• LOG S: -2.1
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4