9,10-dimethoxy-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)-4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one

• ChemBase编号: 203698
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c12n(c(=O)nc(c1)N1Cc3c(CC1)cccc3)CCc1c2cc(c(c1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2cc(nc1=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H23N3O3/c1-28-20-11-16-8-10-26-19(18(16)12-21(20)29-2)13-22(24-23(26)27)25-9-7-15-5-3-4-6-17(15)14-25/h3-6,11-13H,7-10,14H2,1-2H3
• InChIKey: AUZDIEKLVOOHRY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259608
• PubChem CID: 1766854

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.312495
• LogD (pH = 7.4): 2.3125074
• Log P: 2.3125076
• 摩尔折射率: 112.7558 cm^3
• 极化性: 42.160595 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 3
• 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