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

• ChemBase编号: 227439
• 分子式: C22H30N4O3S
• 平均质量: 430.5636
• 单一同位素质量: 430.20386184
• SMILES: N1(C(=O)C(Nc2nc(cc(n2)C)C)CCSC)Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: CSCCC(C(=O)N1CCc2c(C1)cc(c(c2)OC)OC)Nc1nc(C)cc(n1)C
• InChI: InChI=1S/C22H30N4O3S/c1-14-10-15(2)24-22(23-14)25-18(7-9-30-5)21(27)26-8-6-16-11-19(28-3)20(29-4)12-17(16)13-26/h10-12,18H,6-9,13H2,1-5H3,(H,23,24,25)
• InChIKey: GJLFIHKULVCHAE-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)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-(methylsulfanyl)butan-1-one
• IUPAC传统名: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-4-(methylsulfanyl)butan-1-one

登记号

• PubChem SID: 164283349
• PubChem CID: 71754568

理论计算性质

• Acid pKa: 12.409198
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1166193
• LogD (pH = 7.4): 2.2496362
• Log P: 2.2516444
• 摩尔折射率: 122.1765 cm^3
• 极化性: 46.112946 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 8
• 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