7-(2-chloro-5-methylbenzoyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 625810
• 分子式: C21H18ClN3O2
• 平均质量: 379.83952
• 单一同位素质量: 379.10875451
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)c1c(ccc(c1)C)Cl)CC2
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1)Cl
• InChI: InChI=1S/C21H18ClN3O2/c1-13-7-8-17(22)16(11-13)21(27)25-10-9-15-18(12-25)23-19(24-20(15)26)14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3,(H,23,24,26)
• InChIKey: CSHROMLLCWAGPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-chloro-5-methylbenzoyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2-chloro-5-methylbenzoyl)-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(2-chloro-5-methylbenzoyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.756041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3293376
• LogD (pH = 7.4): 3.3130066
• Log P: 3.3295522
• 摩尔折射率: 106.523 cm^3
• 极化性: 39.52136 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.15
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2