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

• ChemBase编号: 651211
• 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(c1cc(ncn1)CC)CC2
• Canonical SMILES: CCc1ncnc(c1)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C20H20N6O2/c1-2-14-9-17(23-11-22-14)26-8-7-15-16(10-26)24-19(25-20(15)28)13-5-3-12(4-6-13)18(21)27/h3-6,9,11H,2,7-8,10H2,1H3,(H2,21,27)(H,24,25,28)
• InChIKey: WPPNERTZEVPNED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(6-ethylpyrimidin-4-yl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[7-(6-ethylpyrimidin-4-yl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-[7-(6-ethylpyrimidin-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: 8.996827
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.94647706
• LogD (pH = 7.4): 1.3567296
• Log P: 1.3756311
• 摩尔折射率: 107.5084 cm^3
• 极化性: 38.844055 Å^3
• 极化表面积: 113.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.35
• LOG S: -3.1
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 4