4-[7-(2,5-dimethylpyrimidin-4-yl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase编号: 712143
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(c1nc(ncc1C)C)CC2
• Canonical SMILES: Cc1ncc(c(n1)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C20H20N6O2/c1-11-9-22-12(2)23-19(11)26-8-7-15-16(10-26)24-18(25-20(15)28)14-5-3-13(4-6-14)17(21)27/h3-6,9H,7-8,10H2,1-2H3,(H2,21,27)(H,24,25,28)
• InChIKey: QIUHPWOUTMURHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(2,5-dimethylpyrimidin-4-yl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[7-(2,5-dimethylpyrimidin-4-yl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-[7-(2,5-dimethylpyrimidin-4-yl)-4-oxo-3,4,5,6,7,8-hexahydropyrido[3,4-d]pyrimidin-2-yl]benzamide

理论计算性质

JChem

• Acid pKa: 8.997095
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0359501
• LogD (pH = 7.4): 1.6603297
• Log P: 1.6896734
• 摩尔折射率: 107.9556 cm^3
• 极化性: 38.77145 Å^3
• 极化表面积: 113.57 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: 5
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.88
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 3