6,7-dimethoxy-2-[1-(pyrimidin-4-yl)piperidin-4-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 452812
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(Cc2c(cc(c(c2)OC)OC)CC1)C1CCN(c2ncncc2)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C1CCN(CC1)c1ccncn1
• InChI: InChI=1S/C20H26N4O2/c1-25-18-11-15-4-8-24(13-16(15)12-19(18)26-2)17-5-9-23(10-6-17)20-3-7-21-14-22-20/h3,7,11-12,14,17H,4-6,8-10,13H2,1-2H3
• InChIKey: KMTLZGADHBJMTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.5147684
• LogD (pH = 7.4): 1.4195204
• Log P: 2.2280622
• 摩尔折射率: 103.7641 cm^3
• 极化性: 39.023388 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -2.63
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 4