6,7-dimethoxy-2-[(1-methyl-1H-imidazol-5-yl)methyl]-1-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 563866
• 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)Cc1n(cnc1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2c1cccnc1)Cc1cncn1C
• InChI: InChI=1S/C21H24N4O2/c1-24-14-23-12-17(24)13-25-8-6-15-9-19(26-2)20(27-3)10-18(15)21(25)16-5-4-7-22-11-16/h4-5,7,9-12,14,21H,6,8,13H2,1-3H3
• InChIKey: LCKKKONDUGUPLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-[(1-methyl-1H-imidazol-5-yl)methyl]-1-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-[(3-methylimidazol-4-yl)methyl]-1-(pyridin-3-yl)-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-[(1-methyl-1H-imidazol-5-yl)methyl]-1-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0099407
• LogD (pH = 7.4): 1.8978932
• Log P: 1.9554366
• 摩尔折射率: 105.3042 cm^3
• 极化性: 40.302185 Å^3
• 极化表面积: 52.41 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: 0
• Log P: 0.62
• LOG S: -0.08
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 5