2-(2,5-dimethylphenyl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 574568
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)Cc1c(ccc(c1)C)C)CC2
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1CCc2c(C1)ncnc2N1CCOCC1)C
• InChI: InChI=1S/C21H26N4O2/c1-15-3-4-16(2)17(11-15)12-20(26)25-6-5-18-19(13-25)22-14-23-21(18)24-7-9-27-10-8-24/h3-4,11,14H,5-10,12-13H2,1-2H3
• InChIKey: CSHYYQFLFPNLOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenyl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-(2,5-dimethylphenyl)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-[(2,5-dimethylphenyl)acetyl]-4-(4-morpholinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.667738
• LogD (pH = 7.4): 2.6843543
• Log P: 2.6845706
• 摩尔折射率: 106.9445 cm^3
• 极化性: 39.80843 Å^3
• 极化表面积: 58.56 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: 0
• Log P: 1.66
• LOG S: -3.29
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3