methyl[(2-methyl-1H-imidazol-4-yl)methyl](quinolin-8-ylmethyl)amine

• ChemBase编号: 479552
• 分子式: C16H18N4
• 平均质量: 266.34092
• 单一同位素质量: 266.1531466
• SMILES: n1c(c[nH]c1C)CN(Cc1c2ncccc2ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1nccc2)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C16H18N4/c1-12-18-9-15(19-12)11-20(2)10-14-6-3-5-13-7-4-8-17-16(13)14/h3-9H,10-11H2,1-2H3,(H,18,19)
• InChIKey: MVMVUJZRRGXUME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1H-imidazol-4-yl)methyl](quinolin-8-ylmethyl)amine
• IUPAC传统名: methyl[(2-methyl-1H-imidazol-4-yl)methyl](quinolin-8-ylmethyl)amine
• 别名: N-methyl-1-(2-methyl-1H-imidazol-4-yl)-N-(quinolin-8-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 13.442604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.012053214
• LogD (pH = 7.4): 1.4932306
• Log P: 1.8828369
• 摩尔折射率: 80.0079 cm^3
• 极化性: 32.22396 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: 1.12
• LOG S: -1.09
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4