2-{[3-(1H-imidazol-1-yl)propyl]amino}-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase编号: 202192
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12n(c(=O)nc(c1)NCCCn1cncc1)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(NCCCn2cncc2)nc1=O
• InChI: InChI=1S/C20H23N5O3/c1-27-17-10-14-4-8-25-16(15(14)11-18(17)28-2)12-19(23-20(25)26)22-5-3-7-24-9-6-21-13-24/h6,9-13H,3-5,7-8H2,1-2H3,(H,22,23,26)
• InChIKey: UQJSNWNNKNMUPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(1H-imidazol-1-yl)propyl]amino}-9,10-dimethoxy-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one
• IUPAC传统名: 2-{[3-(imidazol-1-yl)propyl]amino}-9,10-dimethoxy-6H,7H-pyrimido[4,3-a]isoquinolin-4-one

登记号

• PubChem SID: 164258102
• PubChem CID: 4554092

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2797913
• LogD (pH = 7.4): 0.18439099
• Log P: 0.2530565
• 摩尔折射率: 106.3448 cm^3
• 极化性: 39.728886 Å^3
• 极化表面积: 80.98 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