2-oxo-2-[4-oxo-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-N-phenylacetamide

• ChemBase编号: 676363
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)C(=O)Nc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H17N5O3/c26-18-15-8-10-25(20(28)19(27)22-14-6-2-1-3-7-14)12-16(15)23-17(24-18)13-5-4-9-21-11-13/h1-7,9,11H,8,10,12H2,(H,22,27)(H,23,24,26)
• InChIKey: YSJKSCQXAZZDQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.948988
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5322851
• LogD (pH = 7.4): 0.5234064
• Log P: 0.53413534
• 摩尔折射率: 103.9218 cm^3
• 极化性: 38.258877 Å^3
• 极化表面积: 103.76 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: 5
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.65
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 3