3-{2-oxo-2-[4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 337148
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)CN1C(=O)OCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1ccccn1)CN1CCOC1=O
• InChI: InChI=1S/C17H17N5O4/c23-14(10-22-7-8-26-17(22)25)21-6-4-11-13(9-21)19-15(20-16(11)24)12-3-1-2-5-18-12/h1-3,5H,4,6-10H2,(H,19,20,24)
• InChIKey: BGVJSXFUMQXTTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-oxo-2-[4-oxo-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethyl}-1,3-oxazolidin-2-one
• 别名: 7-[(2-oxo-1,3-oxazolidin-3-yl)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: 8.691445
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9086246
• LogD (pH = 7.4): -0.92688626
• Log P: -0.9077514
• 摩尔折射率: 90.8324 cm^3
• 极化性: 34.256874 Å^3
• 极化表面积: 104.2 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: 6
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.19
• 极化表面积: 108.49 Å^2
• 可自由旋转的化学键: 3