3-(2-amino-6-methylpyrimidin-4-yl)-4H-chromen-4-one

• ChemBase编号: 854550
• 分子式: C14H11N3O2
• 平均质量: 253.25604
• 单一同位素质量: 253.08512661
• SMILES: c1(c(=O)c2c(oc1)cccc2)c1nc(nc(c1)C)N
• Canonical SMILES: Cc1nc(N)nc(c1)c1coc2c(c1=O)cccc2
• InChI: InChI=1S/C14H11N3O2/c1-8-6-11(17-14(15)16-8)10-7-19-12-5-3-2-4-9(12)13(10)18/h2-7H,1H3,(H2,15,16,17)
• InChIKey: MFBKQOSOKUHMAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.534725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7772355
• LogD (pH = 7.4): 1.7810892
• Log P: 1.7811385
• 摩尔折射率: 71.2704 cm^3
• 极化性: 26.392155 Å^3
• 极化表面积: 78.1 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.11
• 极化表面积: 82.01 Å^2
• 可自由旋转的化学键: 1