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

• ChemBase编号: 731274
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c12c(N3CCOCC3)ncnc1CN(C(=O)COCC)CC2
• Canonical SMILES: CCOCC(=O)N1CCc2c(C1)ncnc2N1CCOCC1
• InChI: InChI=1S/C15H22N4O3/c1-2-21-10-14(20)19-4-3-12-13(9-19)16-11-17-15(12)18-5-7-22-8-6-18/h11H,2-10H2,1H3
• InChIKey: OYISXHKASQEOJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-1-[4-(morpholin-4-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 2-ethoxy-1-[4-(morpholin-4-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-(ethoxyacetyl)-4-morpholin-4-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.762545
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.010756962
• LogD (pH = 7.4): 0.005858211
• Log P: 0.0060743066
• 摩尔折射率: 83.3422 cm^3
• 极化性: 31.118526 Å^3
• 极化表面积: 67.79 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: 5
• 质子供体: 0
• Log P: -0.56
• LOG S: -2.27
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4