4-[7-(5-ethyl-1,3-oxazole-4-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine

• ChemBase编号: 373479
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(C(=O)N2Cc3c(c(N4CCOCC4)ncn3)CC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C17H21N5O3/c1-2-14-15(20-11-25-14)17(23)22-4-3-12-13(9-22)18-10-19-16(12)21-5-7-24-8-6-21/h10-11H,2-9H2,1H3
• InChIKey: INZSIUNVSUYMCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(5-ethyl-1,3-oxazole-4-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• IUPAC传统名: 4-[7-(5-ethyl-1,3-oxazole-4-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]morpholine
• 别名: 7-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-4-(4-morpholinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.710568
• LogD (pH = 7.4): 0.72717184
• Log P: 0.7273878
• 摩尔折射率: 92.8218 cm^3
• 极化性: 33.90969 Å^3
• 极化表面积: 84.59 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: 6
• 质子供体: 0
• Log P: -1.39
• LOG S: -1.83
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 3