4-({4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}methyl)-1,2-dihydrophthalazin-1-one

• ChemBase编号: 598505
• 分子式: C15H10N4O2S
• 平均质量: 310.3305
• 单一同位素质量: 310.05244658
• SMILES: c12c(=O)n(cnc1scc2)Cc1n[nH]c(=O)c2c1cccc2
• Canonical SMILES: O=c1[nH]nc(c2c1cccc2)Cn1cnc2c(c1=O)ccs2
• InChI: InChI=1S/C15H10N4O2S/c20-13-10-4-2-1-3-9(10)12(17-18-13)7-19-8-16-14-11(15(19)21)5-6-22-14/h1-6,8H,7H2,(H,18,20)
• InChIKey: UQIKGDOPLMMNPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}methyl)-1,2-dihydrophthalazin-1-one
• IUPAC传统名: 4-({4-oxothieno[2,3-d]pyrimidin-3-yl}methyl)-2H-phthalazin-1-one
• 别名: 4-[(4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)methyl]phthalazin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 11.033186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4307592
• LogD (pH = 7.4): 1.4311236
• Log P: 1.4312189
• 摩尔折射率: 83.499 cm^3
• 极化性: 29.832794 Å^3
• 极化表面积: 74.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.05
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 2