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

• ChemBase编号: 227443
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)CCNc2nc(cc(n2)C)C)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)CCNc1nc(C)cc(n1)C
• InChI: InChI=1S/C20H26N4O3/c1-13-9-14(2)23-20(22-13)21-7-5-19(25)24-8-6-15-10-17(26-3)18(27-4)11-16(15)12-24/h9-11H,5-8,12H2,1-4H3,(H,21,22,23)
• InChIKey: XGMYSGJXAPRYNN-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)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one
• IUPAC传统名: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[(4,6-dimethylpyrimidin-2-yl)amino]propan-1-one

登记号

• PubChem SID: 164283353
• PubChem CID: 71754573

理论计算性质

• Acid pKa: 15.82722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.097504
• LogD (pH = 7.4): 1.2658205
• Log P: 1.2684646
• 摩尔折射率: 105.2933 cm^3
• 极化性: 39.373386 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6
• 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