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

• ChemBase编号: 706204
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCc1c(onc1C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CCc1c(C)noc1C
• InChI: InChI=1S/C19H25N5O3/c1-13-15(14(2)27-22-13)3-4-18(25)24-6-5-16-17(11-24)20-12-21-19(16)23-7-9-26-10-8-23/h12H,3-11H2,1-2H3
• InChIKey: MDGPVDUIIOGVQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• 别名: 7-[3-(3,5-dimethylisoxazol-4-yl)propanoyl]-4-morpholin-4-yl-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): 0.78088665
• LogD (pH = 7.4): 0.79755646
• Log P: 0.79777324
• 摩尔折射率: 102.6463 cm^3
• 极化性: 37.69263 Å^3
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.97
• LOG S: -2.39
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 4