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

• ChemBase编号: 591612
• 分子式: C12H15ClN4
• 平均质量: 250.7273
• 单一同位素质量: 250.09852418
• SMILES: n1c([nH]cc1C)CN(Cc1c(Cl)cncc1)C
• Canonical SMILES: CN(Cc1ccncc1Cl)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C12H15ClN4/c1-9-5-15-12(16-9)8-17(2)7-10-3-4-14-6-11(10)13/h3-6H,7-8H2,1-2H3,(H,15,16)
• InChIKey: CZEKTWYTHAIAQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chloropyridin-4-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: [(3-chloropyridin-4-yl)methyl](methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: 1-(3-chloropyridin-4-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.010587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40293244
• LogD (pH = 7.4): 1.0885218
• Log P: 1.1115545
• 摩尔折射率: 68.7345 cm^3
• 极化性: 26.535896 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: 1.51
• LOG S: -1.31
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4