2-[(5-chloro-2-methylphenyl)amino]-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase编号: 202250
• 分子式: C21H20ClN3O3
• 平均质量: 397.8548
• 单一同位素质量: 397.1193192
• SMILES: c12n(c(=O)nc(c1)Nc1cc(ccc1C)Cl)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(Nc2cc(Cl)ccc2C)nc1=O
• InChI: InChI=1S/C21H20ClN3O3/c1-12-4-5-14(22)9-16(12)23-20-11-17-15-10-19(28-3)18(27-2)8-13(15)6-7-25(17)21(26)24-20/h4-5,8-11H,6-7H2,1-3H3,(H,23,24,26)
• InChIKey: UPXPHGNNBSDLDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-chloro-2-methylphenyl)amino]-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC传统名: 2-[(5-chloro-2-methylphenyl)amino]-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

登记号

• PubChem SID: 164258160
• PubChem CID: 1763602

理论计算性质

• Acid pKa: 19.664747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3101037
• LogD (pH = 7.4): 3.3101044
• Log P: 3.3101044
• 摩尔折射率: 110.9433 cm^3
• 极化性: 41.08996 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4
• 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