12-methoxy-5-methyl-3-propyl-2,4,8,13-tetraazatricyclo[7.4.0.02,6]trideca-1(13),3,5,9,11-pentaen-7-one

• ChemBase编号: 117129
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: n12c(c(=O)[nH]c3c1nc(cc3)OC)c(nc2CCC)C
• Canonical SMILES: CCCc1nc(c2n1c1nc(OC)ccc1[nH]c2=O)C
• InChI: InChI=1S/C14H16N4O2/c1-4-5-10-15-8(2)12-14(19)16-9-6-7-11(20-3)17-13(9)18(10)12/h6-7H,4-5H2,1-3H3,(H,16,19)
• InChIKey: AFXKDHNOPDSITL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 12-methoxy-5-methyl-3-propyl-2,4,8,13-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(13),3,5,9,11-pentaen-7-one
• IUPAC传统名: 12-methoxy-5-methyl-3-propyl-2,4,8,13-tetraazatricyclo[7.4.0.0^2,^6]trideca-1(13),3,5,9,11-pentaen-7-one
• 别名: 2-methoxy-7-methyl-9-propylimidazo[1,5-a]pyrido[3,2-e]pyrazin-6(5H)-one

登记号

• PubChem SID: 162107114
• PubChem CID: 9795476

理论计算性质

• Acid pKa: 10.964613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3446852
• LogD (pH = 7.4): 1.3447818
• Log P: 1.3449
• 摩尔折射率: 86.5528 cm^3
• 极化性: 27.90444 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.67

产品相关信息

• 纯度: 95+%