4-[7-(1H-imidazole-2-carbonyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide

• ChemBase编号: 593721
• 分子式: C18H16N6O3
• 平均质量: 364.35804
• 单一同位素质量: 364.1283884
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(C(=O)c1ncc[nH]1)CC2
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc2CN(CCc2c(=O)[nH]1)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C18H16N6O3/c19-14(25)10-1-3-11(4-2-10)15-22-13-9-24(8-5-12(13)17(26)23-15)18(27)16-20-6-7-21-16/h1-4,6-7H,5,8-9H2,(H2,19,25)(H,20,21)(H,22,23,26)
• InChIKey: VCJNXDVWZMSTNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(1H-imidazole-2-carbonyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[7-(1H-imidazole-2-carbonyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-[7-(1H-imidazol-2-ylcarbonyl)-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: 8.935079
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6806015
• LogD (pH = 7.4): -0.6894404
• Log P: -0.6781987
• 摩尔折射率: 98.1874 cm^3
• 极化性: 35.61399 Å^3
• 极化表面积: 133.54 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: 3
• Log P: -0.24
• LOG S: -2.96
• 极化表面积: 137.83 Å^2
• 可自由旋转的化学键: 3