6,7-dimethoxy-2-[(2-methyl-1H-imidazol-4-yl)methyl]-1-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 664506
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)c1cnccc1)Cc1nc([nH]c1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2c1cccnc1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C21H24N4O2/c1-14-23-12-17(24-14)13-25-8-6-15-9-19(26-2)20(27-3)10-18(15)21(25)16-5-4-7-22-11-16/h4-5,7,9-12,21H,6,8,13H2,1-3H3,(H,23,24)
• InChIKey: MKKLTKRRLLPQMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-[(2-methyl-1H-imidazol-4-yl)methyl]-1-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-[(2-methyl-1H-imidazol-4-yl)methyl]-1-(pyridin-3-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-[(2-methyl-1H-imidazol-4-yl)methyl]-1-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 13.442191
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.68817455
• LogD (pH = 7.4): 1.9031557
• Log P: 2.0162961
• 摩尔折射率: 104.4485 cm^3
• 极化性: 40.30575 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.46
• LOG S: 0.06
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5