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

• ChemBase编号: 694686
• 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)[C@@H](c1ccccc1)CC)CC2
• Canonical SMILES: CC[C@@H](C(=O)N1CCc2c(C1)ncnc2N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-2-17(16-6-4-3-5-7-16)21(26)25-9-8-18-19(14-25)22-15-23-20(18)24-10-12-27-13-11-24/h3-7,15,17H,2,8-14H2,1H3/t17-/m1/s1
• InChIKey: LUJGYAAPQKMFFJ-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.6452827
• 摩尔折射率: 106.0376 cm^3
• 极化性: 39.961723 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6284504
• LogD (pH = 7.4): 2.6450665

Provided by Chembridge

• Log P: 1.62
• LOG S: -3.25
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0