butyl 4-oxo-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate

• ChemBase编号: 830328
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)OCCCC)CC2
• Canonical SMILES: CCCCOC(=O)N1CCc2c(C1)nc([nH]c2=O)c1cccnc1
• InChI: InChI=1S/C17H20N4O3/c1-2-3-9-24-17(23)21-8-6-13-14(11-21)19-15(20-16(13)22)12-5-4-7-18-10-12/h4-5,7,10H,2-3,6,8-9,11H2,1H3,(H,19,20,22)
• InChIKey: UFHFLGXPQCHHRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: butyl 4-oxo-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate
• IUPAC传统名: butyl 4-oxo-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate
• 别名: butyl 4-oxo-2-pyridin-3-yl-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(3H)-carboxylate

理论计算性质

JChem

• Acid pKa: 8.951078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0815796
• LogD (pH = 7.4): 1.0727565
• Log P: 1.0834295
• 摩尔折射率: 89.3468 cm^3
• 极化性: 33.689312 Å^3
• 极化表面积: 83.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.36
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5