(1H-imidazol-2-ylmethyl)(methyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine

• ChemBase编号: 429154
• 分子式: C10H15N5
• 平均质量: 205.2596
• 单一同位素质量: 205.13274551
• SMILES: n1c(c[nH]c1C)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C10H15N5/c1-8-13-5-9(14-8)6-15(2)7-10-11-3-4-12-10/h3-5H,6-7H2,1-2H3,(H,11,12)(H,13,14)
• InChIKey: ASJWOHBOEXZIOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1H-imidazol-2-ylmethyl)(methyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine
• IUPAC传统名: (1H-imidazol-2-ylmethyl)(methyl)[(2-methyl-1H-imidazol-4-yl)methyl]amine
• 别名: (1H-imidazol-2-ylmethyl)methyl[(2-methyl-1H-imidazol-4-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 12.557781
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1040292
• LogD (pH = 7.4): -0.4468027
• Log P: -0.32012126
• 摩尔折射率: 58.3684 cm^3
• 极化性: 22.36144 Å^3
• 极化表面积: 60.6 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: 2
• Log P: -0.33
• LOG S: -0.72
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4