3-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-4H-chromen-4-one

• ChemBase编号: 461515
• 分子式: C16H15N3O2
• 平均质量: 281.3092
• 单一同位素质量: 281.11642674
• SMILES: c1(c(=O)c2c(oc1)cccc2)c1nc(nc(c1)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1)c1coc2c(c1=O)cccc2)N(C)C
• InChI: InChI=1S/C16H15N3O2/c1-10-8-13(18-16(17-10)19(2)3)12-9-21-14-7-5-4-6-11(14)15(12)20/h4-9H,1-3H3
• InChIKey: DMCFQXXXYJDELF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-4H-chromen-4-one
• IUPAC传统名: 3-[2-(dimethylamino)-6-methylpyrimidin-4-yl]chromen-4-one
• 别名: 3-[2-(dimethylamino)-6-methylpyrimidin-4-yl]-4H-chromen-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7162156
• LogD (pH = 7.4): 2.7180846
• Log P: 2.7181084
• 摩尔折射率: 80.9986 cm^3
• 极化性: 30.069654 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.09
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2