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

• ChemBase编号: 117130
• 分子式: C14H15ClN4O
• 平均质量: 290.7481
• 单一同位素质量: 290.0934388
• SMILES: n12c(c(nc3c1nc(cc3)OC)Cl)c(nc2CCC)C
• Canonical SMILES: CCCc1nc(c2n1c1nc(OC)ccc1nc2Cl)C
• InChI: InChI=1S/C14H15ClN4O/c1-4-5-10-16-8(2)12-13(15)17-9-6-7-11(20-3)18-14(9)19(10)12/h6-7H,4-5H2,1-3H3
• InChIKey: RDSMQQKJOUZUMB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162107131
• PubChem CID: 46831669

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7230726
• LogD (pH = 7.4): 2.385697
• Log P: 2.4087987
• 摩尔折射率: 78.8341 cm^3
• 极化性: 30.691872 Å^3
• 极化表面积: 52.31 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: 2.999

产品相关信息

• 纯度: 95+%