9,10-dimethoxy-2-{[2-(propan-2-yl)phenyl]amino}-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase编号: 202738
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: c12n(c(=O)nc(c1)Nc1c(C(C)C)cccc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(Nc2ccccc2C(C)C)nc1=O
• InChI: InChI=1S/C23H25N3O3/c1-14(2)16-7-5-6-8-18(16)24-22-13-19-17-12-21(29-4)20(28-3)11-15(17)9-10-26(19)23(27)25-22/h5-8,11-14H,9-10H2,1-4H3,(H,24,25,27)
• InChIKey: VDKFBHROLSCQGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9,10-dimethoxy-2-{[2-(propan-2-yl)phenyl]amino}-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC传统名: 2-[(2-isopropylphenyl)amino]-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

登记号

• PubChem SID: 164258648
• PubChem CID: 1764740

理论计算性质

• Acid pKa: 19.951647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4376454
• LogD (pH = 7.4): 3.4376473
• Log P: 3.4376473
• 摩尔折射率: 115.2881 cm^3
• 极化性: 42.89162 Å^3
• 极化表面积: 63.16 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