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

• ChemBase编号: 548888
• 分子式: C21H22N6O2
• 平均质量: 390.43838
• 单一同位素质量: 390.18042397
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(c1ncncc1CCC)CC2
• Canonical SMILES: CCCc1cncnc1N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C21H22N6O2/c1-2-3-15-10-23-12-24-20(15)27-9-8-16-17(11-27)25-19(26-21(16)29)14-6-4-13(5-7-14)18(22)28/h4-7,10,12H,2-3,8-9,11H2,1H3,(H2,22,28)(H,25,26,29)
• InChIKey: JAFOOOYJUCYFMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9966345
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8216085
• LogD (pH = 7.4): 1.9348449
• Log P: 1.9462838
• 摩尔折射率: 112.5332 cm^3
• 极化性: 40.68184 Å^3
• 极化表面积: 113.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.65
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 5