[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine

• ChemBase编号: 458846
• 分子式: C18H26N4
• 平均质量: 298.42584
• 单一同位素质量: 298.21574685
• SMILES: c1(n(ccn1)CC)CN(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CCn1ccnc1CN(CC1Cc2ccccc2CN1C)C
• InChI: InChI=1S/C18H26N4/c1-4-22-10-9-19-18(22)14-20(2)13-17-11-15-7-5-6-8-16(15)12-21(17)3/h5-10,17H,4,11-14H2,1-3H3
• InChIKey: SXKPLSDCDQSWNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-imidazol-2-yl)methyl](methyl)[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]amine
• IUPAC传统名: [(1-ethylimidazol-2-yl)methyl](methyl)[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]amine
• 别名: 1-(1-ethyl-1H-imidazol-2-yl)-N-methyl-N-[(2-methyl-1,2,3,4-tetrahydroisoquinolin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0516002
• LogD (pH = 7.4): 1.2388539
• Log P: 2.2925963
• 摩尔折射率: 92.1393 cm^3
• 极化性: 35.498734 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.46
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5