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

• ChemBase编号: 832612
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c1(c2sccc2ncn1)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCN(CC1)c1ncnc2c1scc2
• InChI: InChI=1S/C16H18N6OS/c17-13(23)9-22-7-4-18-15(22)11-1-5-21(6-2-11)16-14-12(3-8-24-14)19-10-20-16/h3-4,7-8,10-11H,1-2,5-6,9H2,(H2,17,23)
• InChIKey: RAFKFLNVYZIEFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: 2-[2-(1-{thieno[3,2-d]pyrimidin-4-yl}piperidin-4-yl)imidazol-1-yl]acetamide
• 别名: 2-[2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.666329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23735859
• LogD (pH = 7.4): 1.062555
• Log P: 1.1831256
• 摩尔折射率: 92.4277 cm^3
• 极化性: 35.567352 Å^3
• 极化表面积: 89.93 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: 1
• Log P: 0.99
• LOG S: -2.54
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4