5-(2,4-dimethoxypyrimidin-5-yl)-2,3-dihydro-1H-inden-1-one

• ChemBase编号: 385665
• 分子式: C15H14N2O3
• 平均质量: 270.28326
• 单一同位素质量: 270.10044232
• SMILES: n1c(c(c2cc3c(C(=O)CC3)cc2)cnc1OC)OC
• Canonical SMILES: COc1nc(OC)ncc1c1ccc2c(c1)CCC2=O
• InChI: InChI=1S/C15H14N2O3/c1-19-14-12(8-16-15(17-14)20-2)10-3-5-11-9(7-10)4-6-13(11)18/h3,5,7-8H,4,6H2,1-2H3
• InChIKey: YOJPKYDILCQMGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-dimethoxypyrimidin-5-yl)-2,3-dihydro-1H-inden-1-one
• IUPAC传统名: 5-(2,4-dimethoxypyrimidin-5-yl)-2,3-dihydroinden-1-one
• 别名: 5-(2,4-dimethoxypyrimidin-5-yl)indan-1-one

理论计算性质

JChem

• Acid pKa: 15.991806
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5180066
• LogD (pH = 7.4): 2.5181699
• Log P: 2.518172
• 摩尔折射率: 74.7121 cm^3
• 极化性: 29.380081 Å^3
• 极化表面积: 61.31 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: 0
• Log P: 2.54
• LOG S: -3.34
• 极化表面积: 61.31 Å^2
• 可自由旋转的化学键: 3