1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-[(pyrimidin-2-yl)amino]butan-1-one

• ChemBase编号: 226766
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(C(=O)CCCNc2ncccn2)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCCNc1ncccn1
• InChI: InChI=1S/C19H24N4O3/c1-25-16-11-14-6-10-23(13-15(14)12-17(16)26-2)18(24)5-3-7-20-19-21-8-4-9-22-19/h4,8-9,11-12H,3,5-7,10,13H2,1-2H3,(H,20,21,22)
• InChIKey: QERBZWLSXUYPGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)-4-[(pyrimidin-2-yl)amino]butan-1-one
• IUPAC传统名: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-(pyrimidin-2-ylamino)butan-1-one

登记号

• PubChem SID: 164282676
• PubChem CID: 71753918

理论计算性质

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.885447
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2908663
• LogD (pH = 7.4): 1.294341
• Log P: 1.2943854
• 摩尔折射率: 100.8653 cm^3
• 极化性: 37.68911 Å^3
• 极化表面积: 76.58 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds