4-{[1-(1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}piperazin-2-one

• ChemBase编号: 400306
• 分子式: C18H22N8OS
• 平均质量: 398.48528
• 单一同位素质量: 398.16372836
• SMILES: n1n(cc(n1)CN1CC(=O)NCC1)C1CCN(c2c3c(ncn2)scc3)CC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nnn(c1)C1CCN(CC1)c1ncnc2c1ccs2
• InChI: InChI=1S/C18H22N8OS/c27-16-11-24(7-4-19-16)9-13-10-26(23-22-13)14-1-5-25(6-2-14)17-15-3-8-28-18(15)21-12-20-17/h3,8,10,12,14H,1-2,4-7,9,11H2,(H,19,27)
• InChIKey: ORFDMUQANCIVTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.706937
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.5631857
• LogD (pH = 7.4): 0.59819365
• Log P: 0.5986509
• 摩尔折射率: 118.3935 cm^3
• 极化性: 40.380592 Å^3
• 极化表面积: 92.07 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: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.56
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 4