7-(2-ethoxyacetyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 621572
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c12c(nc([nH]c1=O)c1ccccc1)CN(C(=O)COCC)CC2
• Canonical SMILES: CCOCC(=O)N1CCc2c(C1)nc([nH]c2=O)c1ccccc1
• InChI: InChI=1S/C17H19N3O3/c1-2-23-11-15(21)20-9-8-13-14(10-20)18-16(19-17(13)22)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,18,19,22)
• InChIKey: QVFLNBWIHYPHEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-ethoxyacetyl)-2-phenyl-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-(2-ethoxyacetyl)-2-phenyl-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-(ethoxyacetyl)-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006044
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5404743
• LogD (pH = 7.4): 0.53119606
• Log P: 0.5405981
• 摩尔折射率: 87.2085 cm^3
• 极化性: 32.726482 Å^3
• 极化表面积: 71.0 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: 1.86
• LOG S: -3.07
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 4