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

• ChemBase编号: 749089
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: c12c(nc([nH]c1=O)c1ccc(C(=O)N)cc1)CN(C(=O)c1c(C)cccc1)CC2
• Canonical SMILES: Cc1ccccc1C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C22H20N4O3/c1-13-4-2-3-5-16(13)22(29)26-11-10-17-18(12-26)24-20(25-21(17)28)15-8-6-14(7-9-15)19(23)27/h2-9H,10-12H2,1H3,(H2,23,27)(H,24,25,28)
• InChIKey: XEASFJCVRRXBGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(2-methylbenzoyl)-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• IUPAC传统名: 4-[7-(2-methylbenzoyl)-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl]benzamide
• 别名: 4-[7-(2-methylbenzoyl)-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: 8.996565
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.576023
• LogD (pH = 7.4): 1.5665413
• Log P: 1.5761478
• 摩尔折射率: 110.7966 cm^3
• 极化性: 40.48058 Å^3
• 极化表面积: 104.86 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: 4
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.37
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 3