2-(pyridin-3-yl)-7-(thiophene-2-sulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 777544
• 分子式: C16H14N4O3S2
• 平均质量: 374.43736
• 单一同位素质量: 374.05073233
• SMILES: S(=O)(=O)(N1Cc2c(c(=O)[nH]c(n2)c2cnccc2)CC1)c1sccc1
• Canonical SMILES: O=c1[nH]c(nc2c1CCN(C2)S(=O)(=O)c1cccs1)c1cccnc1
• InChI: InChI=1S/C16H14N4O3S2/c21-16-12-5-7-20(25(22,23)14-4-2-8-24-14)10-13(12)18-15(19-16)11-3-1-6-17-9-11/h1-4,6,8-9H,5,7,10H2,(H,18,19,21)
• InChIKey: CUQABAOBIOQCBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-7-(thiophene-2-sulfonyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(pyridin-3-yl)-7-(thiophene-2-sulfonyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-pyridin-3-yl-7-(2-thienylsulfonyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.950658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.69439304
• LogD (pH = 7.4): 0.6855591
• Log P: 0.6962421
• 摩尔折射率: 93.8653 cm^3
• 极化性: 36.190083 Å^3
• 极化表面积: 91.73 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: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.64
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 2