(1H-imidazol-2-ylmethyl)(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine

• ChemBase编号: 324555
• 分子式: C15H18N4
• 平均质量: 254.33022
• 单一同位素质量: 254.1531466
• SMILES: c1([nH]c2c(c1C)cccc2)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CN(Cc1[nH]c2c(c1C)cccc2)Cc1ncc[nH]1
• InChI: InChI=1S/C15H18N4/c1-11-12-5-3-4-6-13(12)18-14(11)9-19(2)10-15-16-7-8-17-15/h3-8,18H,9-10H2,1-2H3,(H,16,17)
• InChIKey: UYNQDCGAGRFYHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• 别名: (1H-imidazol-2-ylmethyl)methyl[(3-methyl-1H-indol-2-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 12.6184225
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.98584193
• LogD (pH = 7.4): 2.0367837
• Log P: 2.1259966
• 摩尔折射率: 77.5003 cm^3
• 极化性: 30.807604 Å^3
• 极化表面积: 47.71 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: 2
• 质子供体: 2
• Log P: 2.01
• LOG S: -1.77
• 极化表面积: 47.71 Å^2
• 可自由旋转的化学键: 4