[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](isoquinolin-5-ylmethyl)methylamine

• ChemBase编号: 845724
• 分子式: C18H22N4
• 平均质量: 294.39408
• 单一同位素质量: 294.18444672
• SMILES: c1([nH]c(nc1C)CC)CN(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CCc1[nH]c(c(n1)C)CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C18H22N4/c1-4-18-20-13(2)17(21-18)12-22(3)11-15-7-5-6-14-10-19-9-8-16(14)15/h5-10H,4,11-12H2,1-3H3,(H,20,21)
• InChIKey: FHLUOAXNXQIMRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl](isoquinolin-5-ylmethyl)methylamine
• IUPAC传统名: [(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl](isoquinolin-5-ylmethyl)methylamine
• 别名: 1-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N-(isoquinolin-5-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.463429
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8128121
• LogD (pH = 7.4): 1.3245237
• Log P: 2.1674218
• 摩尔折射率: 89.998 cm^3
• 极化性: 35.831474 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.27
• LOG S: -2.27
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5