6-(2-aminopyrimidin-4-yl)-7-hydroxy-8-methyl-4-propyl-2H-chromen-2-one

• ChemBase编号: 220318
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c12c(c(cc(=O)o2)CCC)cc(c(c1C)O)c1nc(ncc1)N
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(c1ccnc(n1)N)c(c2C)O
• InChI: InChI=1S/C17H17N3O3/c1-3-4-10-7-14(21)23-16-9(2)15(22)12(8-11(10)16)13-5-6-19-17(18)20-13/h5-8,22H,3-4H2,1-2H3,(H2,18,19,20)
• InChIKey: TZBVKMMOCKWTTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-aminopyrimidin-4-yl)-7-hydroxy-8-methyl-4-propyl-2H-chromen-2-one
• IUPAC传统名: 6-(2-aminopyrimidin-4-yl)-7-hydroxy-8-methyl-4-propylchromen-2-one

登记号

• PubChem SID: 164276228
• PubChem CID: 17572141

理论计算性质

• Acid pKa: 6.68047
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.105768
• LogD (pH = 7.4): 2.3601828
• Log P: 3.1411731
• 摩尔折射率: 88.1296 cm^3
• 极化性: 33.890636 Å^3
• 极化表面积: 98.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds