9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2H,3H,4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase编号: 105183
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: COc1cc2c(cc1OC)c1c/c(=N\c3c(C)cc(C)cc3C)/n(C)c(=O)n1CC2
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2c/c(=N\c2c(C)cc(cc2C)C)/n(c1=O)C
• InChI: InChI=1S/C24H27N3O3/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4/h9-13H,7-8H2,1-6H3
• InChIKey: MCMSJVMUSBZUCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2H,3H,4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC传统名: 9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• 别名: HL 725; TREQUINSIN

登记号

• CAS号: 78416-81-6
• PubChem SID: 162093287
• PubChem CID: 5537

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3437095
• LogD (pH = 7.4): 4.5744534
• Log P: 4.578401
• 摩尔折射率: 121.551 cm^3
• 极化性: 44.560085 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: Room Temperature (15-30°C)
• RTECS编号: UW7727000

产品相关信息

• 纯度: 98%

详细说明

MP Biomedicals - 02159002

Purity: 98%
Specific and extremely potent cGMP-inhibited phosphodiesterase inhibitor.

参考文献

• Rupert, D. and Weithmann, K.U., Life Sci. , 31 : 2037, (1982).