9,10-dimethoxy-2-[5-methyl-2-(propan-2-yl)phenoxy]-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase编号: 209761
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: c12n(c(=O)nc(c1)Oc1c(ccc(c1)C)C(C)C)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(Oc2cc(C)ccc2C(C)C)nc1=O
• InChI: InChI=1S/C24H26N2O4/c1-14(2)17-7-6-15(3)10-20(17)30-23-13-19-18-12-22(29-5)21(28-4)11-16(18)8-9-26(19)24(27)25-23/h6-7,10-14H,8-9H2,1-5H3
• InChIKey: HQKDOKKVYTWDES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9,10-dimethoxy-2-[5-methyl-2-(propan-2-yl)phenoxy]-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC传统名: 2-(2-isopropyl-5-methylphenoxy)-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

登记号

• PubChem SID: 164265671
• PubChem CID: 1787560

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3206196
• LogD (pH = 7.4): 4.3206196
• Log P: 4.3206196
• 摩尔折射率: 116.5987 cm^3
• 极化性: 44.193874 Å^3
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 5
• 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