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

• ChemBase编号: 641898
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)CCc1cc(no1)O)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)ncnc2N1CCOCC1)CCc1onc(c1)O
• InChI: InChI=1S/C17H21N5O4/c23-15-9-12(26-20-15)1-2-16(24)22-4-3-13-14(10-22)18-11-19-17(13)21-5-7-25-8-6-21/h9,11H,1-8,10H2,(H,20,23)
• InChIKey: UFNHJTNDOWNVHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-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-(3-hydroxy-1,2-oxazol-5-yl)-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
• 别名: 5-[3-(4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)-3-oxopropyl]isoxazol-3-ol

理论计算性质

JChem

• Acid pKa: 5.9811068
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.37553233
• LogD (pH = 7.4): -0.81439286
• Log P: 0.42230353
• 摩尔折射率: 95.231 cm^3
• 极化性: 34.837708 Å^3
• 极化表面积: 104.82 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: 7
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.46
• 极化表面积: 104.82 Å^2
• 可自由旋转的化学键: 4