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

• ChemBase编号: 722276
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(C(=O)c1c(cco1)C)CC2
• Canonical SMILES: NC(=O)c1ccc(cc1)c1nc2CN(CCc2c(=O)[nH]1)C(=O)c1occc1C
• InChI: InChI=1S/C20H18N4O4/c1-11-7-9-28-16(11)20(27)24-8-6-14-15(10-24)22-18(23-19(14)26)13-4-2-12(3-5-13)17(21)25/h2-5,7,9H,6,8,10H2,1H3,(H2,21,25)(H,22,23,26)
• InChIKey: SGRARYUYKLMFDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(3-methylfuran-2-carbonyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[7-(3-methylfuran-2-carbonyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-[7-(3-methyl-2-furoyl)-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: 8.996564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6362707
• LogD (pH = 7.4): 0.62678796
• Log P: 0.6363945
• 摩尔折射率: 103.1875 cm^3
• 极化性: 37.41224 Å^3
• 极化表面积: 118.0 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: 1.54
• LOG S: -3.27
• 极化表面积: 122.29 Å^2
• 可自由旋转的化学键: 3