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

• ChemBase编号: 522585
• 分子式: C15H16N6O3
• 平均质量: 328.32594
• 单一同位素质量: 328.1283884
• SMILES: c12c(nc([nH]c1=O)c1ncccc1)CN(C(=O)CNC(=O)N)CC2
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccn1
• InChI: InChI=1S/C15H16N6O3/c16-15(24)18-7-12(22)21-6-4-9-11(8-21)19-13(20-14(9)23)10-3-1-2-5-17-10/h1-3,5H,4,6-8H2,(H3,16,18,24)(H,19,20,23)
• InChIKey: UUQRPUDOOZIAGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-oxo-2-[4-oxo-2-(pyridin-2-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethyl}urea
• IUPAC传统名: 2-oxo-2-[4-oxo-2-(pyridin-2-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethylurea
• 别名: N-{2-oxo-2-[4-oxo-2-(2-pyridinyl)-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7(3H)-yl]ethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 8.691444
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.9136124
• LogD (pH = 7.4): -1.931874
• Log P: -1.9127392
• 摩尔折射率: 84.9578 cm^3
• 极化性: 31.73354 Å^3
• 极化表面积: 129.78 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: 3
• Log P: -0.9
• LOG S: -2.14
• 极化表面积: 134.07 Å^2
• 可自由旋转的化学键: 3