N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoacetamide

• ChemBase编号: 792131
• 分子式: C17H20N6O4
• 平均质量: 372.3785
• 单一同位素质量: 372.15460315
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)C(=O)Nc1noc(c1)C)CC2
• Canonical SMILES: Cc1onc(c1)NC(=O)C(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C17H20N6O4/c1-11-8-14(21-27-11)20-16(24)17(25)23-3-2-12-13(9-23)18-10-19-15(12)22-4-6-26-7-5-22/h8,10H,2-7,9H2,1H3,(H,20,21,24)
• InChIKey: SEWCMHASKNOJFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoacetamide
• IUPAC传统名: N-(5-methyl-1,2-oxazol-3-yl)-2-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]-2-oxoacetamide
• 别名: N-(5-methylisoxazol-3-yl)-2-(4-morpholin-4-yl-5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 10.25773
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.35902268
• LogD (pH = 7.4): 0.37506008
• Log P: 0.3758482
• 摩尔折射率: 99.1176 cm^3
• 极化性: 35.396492 Å^3
• 极化表面积: 113.69 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: 7
• 质子供体: 1
• Log P: -2.21
• LOG S: -1.34
• 极化表面积: 113.69 Å^2
• 可自由旋转的化学键: 3