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

• ChemBase编号: 707664
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)CNC(=O)N)CC2
• Canonical SMILES: NC(=O)NCC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C16H17N5O3/c17-16(24)18-8-13(22)21-7-6-11-12(9-21)19-14(20-15(11)23)10-4-2-1-3-5-10/h1-5H,6-9H2,(H3,17,18,24)(H,19,20,23)
• InChIKey: OVAJSCWOGDQFNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-oxo-2-{4-oxo-2-phenyl-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-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethylurea
• 别名: N-[2-oxo-2-(4-oxo-2-phenyl-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: 9.006043
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.08104
• LogD (pH = 7.4): -1.0903192
• Log P: -1.0809171
• 摩尔折射率: 87.4867 cm^3
• 极化性: 32.583378 Å^3
• 极化表面积: 116.89 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: 4
• 质子供体: 3
• Log P: 0.18
• LOG S: -3.05
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 3