(1H-indol-7-ylmethyl)(methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 849350
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: n1(c(ncc1)C)CCN(Cc1c2[nH]ccc2ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1[nH]cc2)CCn1ccnc1C
• InChI: InChI=1S/C16H20N4/c1-13-17-8-9-20(13)11-10-19(2)12-15-5-3-4-14-6-7-18-16(14)15/h3-9,18H,10-12H2,1-2H3
• InChIKey: XVPVNXRQAPZQFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-indol-7-ylmethyl)(methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: (1H-indol-7-ylmethyl)(methyl)[2-(2-methylimidazol-1-yl)ethyl]amine
• 别名: (1H-indol-7-ylmethyl)methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

理论计算性质

JChem

• Acid pKa: 16.126375
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.8430568
• LogD (pH = 7.4): 0.39245796
• Log P: 2.0433962
• 摩尔折射率: 82.0684 cm^3
• 极化性: 32.571613 Å^3
• 极化表面积: 36.85 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: 2
• 质子供体: 1
• Log P: 1.96
• LOG S: -1.82
• 极化表面积: 36.85 Å^2
• 可自由旋转的化学键: 5