4-ethyl-3-(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 611411
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2c3c(sc(c3)C)ncn2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C16H20N6OS/c1-3-22-13(19-20-16(22)23)11-4-6-21(7-5-11)14-12-8-10(2)24-15(12)18-9-17-14/h8-9,11H,3-7H2,1-2H3,(H,20,23)
• InChIKey: ZGKDXRGTHCQCJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-(1-{6-methylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(6-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509679
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.948124
• LogD (pH = 7.4): 2.9582202
• Log P: 2.9586666
• 摩尔折射率: 94.3625 cm^3
• 极化性: 35.178257 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.34
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3