7-[2-(2-methoxyethoxy)acetyl]-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 532773
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)COCCOC)CC2
• Canonical SMILES: COCCOCC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C17H20N4O4/c1-24-8-9-25-11-15(22)21-7-5-12-14(10-21)19-16(20-17(12)23)13-4-2-3-6-18-13/h2-4,6H,5,7-11H2,1H3,(H,19,20,23)
• InChIKey: PJROVKQIDMKQKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2-methoxyethoxy)acetyl]-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(2-methoxyethoxy)acetyl]-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(2-methoxyethoxy)acetyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.691444
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.69588065
• LogD (pH = 7.4): -0.7141423
• Log P: -0.69500744
• 摩尔折射率: 90.9745 cm^3
• 极化性: 34.419308 Å^3
• 极化表面积: 93.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.18
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 6