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

• ChemBase编号: 202960
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: c12n(c(=O)nc(c1)N(CCO)CCO)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: OCCN(c1nc(=O)n2c(c1)c1cc(OC)c(cc1CC2)OC)CCO
• InChI: InChI=1S/C18H23N3O5/c1-25-15-9-12-3-4-21-14(13(12)10-16(15)26-2)11-17(19-18(21)24)20(5-7-22)6-8-23/h9-11,22-23H,3-8H2,1-2H3
• InChIKey: GYZOMQIAYGQIPH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164258870
• PubChem CID: 1765053

理论计算性质

• Acid pKa: 15.275421
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.832065
• LogD (pH = 7.4): -0.8320582
• Log P: -0.83205813
• 摩尔折射率: 97.4182 cm^3
• 极化性: 36.521305 Å^3
• 极化表面积: 94.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds