1-(4-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-4-oxobutyl)piperidin-2-one

• ChemBase编号: 360495
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)CCCN1C(=O)CCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)C)CCCN1CCCCC1=O
• InChI: InChI=1S/C17H24N4O3/c1-12-18-14-11-21(10-7-13(14)17(24)19-12)16(23)6-4-9-20-8-3-2-5-15(20)22/h2-11H2,1H3,(H,18,19,24)
• InChIKey: WRUIDMMVDRLXIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-4-oxobutyl)piperidin-2-one
• IUPAC传统名: 1-(4-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}-4-oxobutyl)piperidin-2-one
• 别名: 2-methyl-7-[4-(2-oxopiperidin-1-yl)butanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1807029
• LogD (pH = 7.4): -1.1863711
• Log P: -1.1806244
• 摩尔折射率: 89.9869 cm^3
• 极化性: 34.018707 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.08
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 4