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

• ChemBase编号: 466558
• 分子式: C13H18N4
• 平均质量: 230.30882
• 单一同位素质量: 230.1531466
• SMILES: n1c(c[nH]c1C)CN(C(c1ncccc1)C)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C13H18N4/c1-10(13-6-4-5-7-14-13)17(3)9-12-8-15-11(2)16-12/h4-8,10H,9H2,1-3H3,(H,15,16)
• InChIKey: LORGPROSMJJJJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.442471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22954744
• LogD (pH = 7.4): 1.0384907
• Log P: 1.157746
• 摩尔折射率: 67.9014 cm^3
• 极化性: 26.494482 Å^3
• 极化表面积: 44.81 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: 0.65
• LOG S: 0.64
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4