2-{2-methyl-1-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]propan-2-yl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 557244
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(c2n(ccn2)C)n(CC(N2Cc3c(CC2)cccc3)(C)C)ccn1
• Canonical SMILES: Cn1ccnc1c1nccn1CC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C20H25N5/c1-20(2,25-11-8-16-6-4-5-7-17(16)14-25)15-24-13-10-22-19(24)18-21-9-12-23(18)3/h4-7,9-10,12-13H,8,11,14-15H2,1-3H3
• InChIKey: QVTWNBBMEOHWQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-1-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]propan-2-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{2-methyl-1-[2-(1-methylimidazol-2-yl)imidazol-1-yl]propan-2-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-[1,1-dimethyl-2-(1'-methyl-1H,1'H-2,2'-biimidazol-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8064207
• LogD (pH = 7.4): 2.616102
• Log P: 3.0661309
• 摩尔折射率: 121.8263 cm^3
• 极化性: 38.442337 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.71
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 4