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

• ChemBase编号: 574815
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)Cc1c(ccc(c1)F)C)CC2
• Canonical SMILES: Fc1ccc(c(c1)CC(=O)N1CCc2c(C1)ncnc2N1CCOCC1)C
• InChI: InChI=1S/C20H23FN4O2/c1-14-2-3-16(21)10-15(14)11-19(26)25-5-4-17-18(12-25)22-13-23-20(17)24-6-8-27-9-7-24/h2-3,10,13H,4-9,11-12H2,1H3
• InChIKey: QFUVYYFWGQXJLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-[(5-fluoro-2-methylphenyl)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): 2.2970185
• LogD (pH = 7.4): 2.3136349
• Log P: 2.313851
• 摩尔折射率: 102.1197 cm^3
• 极化性: 37.739338 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: 1.25
• LOG S: -2.97
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3