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

• ChemBase编号: 448238
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: n1c(c[nH]c1C)CN(CC1N(Cc2c(C1)cccc2)C)C
• Canonical SMILES: CN(Cc1c[nH]c(n1)C)CC1Cc2ccccc2CN1C
• InChI: InChI=1S/C17H24N4/c1-13-18-9-16(19-13)11-20(2)12-17-8-14-6-4-5-7-15(14)10-21(17)3/h4-7,9,17H,8,10-12H2,1-3H3,(H,18,19)
• InChIKey: DGAFLTHJOFDPEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442753
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0668085
• LogD (pH = 7.4): 0.6497683
• Log P: 1.8434824
• 摩尔折射率: 87.0855 cm^3
• 极化性: 33.656 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 2.54
• LOG S: -2.44
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4