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

• ChemBase编号: 388982
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)c1cnccc1)Cc1nc[nH]c1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2c1cccnc1)Cc1c[nH]cn1
• InChI: InChI=1S/C20H22N4O2/c1-25-18-8-14-5-7-24(12-16-11-22-13-23-16)20(15-4-3-6-21-10-15)17(14)9-19(18)26-2/h3-4,6,8-11,13,20H,5,7,12H2,1-2H3,(H,22,23)
• InChIKey: OFKXCOYFFHMLFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.90822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9579602
• LogD (pH = 7.4): 1.8470851
• Log P: 1.8932313
• 摩尔折射率: 100.0078 cm^3
• 极化性: 38.541496 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: 0.67
• LOG S: -0.02
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5