1-(2-{4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione

• ChemBase编号: 419807
• 分子式: C12H10N4O3S
• 平均质量: 290.2978
• 单一同位素质量: 290.0473612
• SMILES: c12c(=O)n(cnc1scc2)CCn1[nH]c(=O)ccc1=O
• Canonical SMILES: O=c1ccc(=O)n([nH]1)CCn1cnc2c(c1=O)ccs2
• InChI: InChI=1S/C12H10N4O3S/c17-9-1-2-10(18)16(14-9)5-4-15-7-13-11-8(12(15)19)3-6-20-11/h1-3,6-7H,4-5H2,(H,14,17)
• InChIKey: AINKKVQDQKDTFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}ethyl)-1,2,3,6-tetrahydropyridazine-3,6-dione
• IUPAC传统名: 1-(2-{4-oxothieno[2,3-d]pyrimidin-3-yl}ethyl)-2H-pyridazine-3,6-dione
• 别名: 1-[2-(4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)ethyl]-1,2-dihydropyridazine-3,6-dione

理论计算性质

JChem

• Acid pKa: 9.780281
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.26801154
• LogD (pH = 7.4): -0.26856577
• Log P: -0.2669537
• 摩尔折射率: 73.6409 cm^3
• 极化性: 26.342167 Å^3
• 极化表面积: 82.08 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: 0.39
• LOG S: -1.65
• 极化表面积: 89.75 Å^2
• 可自由旋转的化学键: 3