methyl[(4-methyl-1H-imidazol-5-yl)methyl](quinolin-5-ylmethyl)amine

• ChemBase编号: 579118
• 分子式: C16H18N4
• 平均质量: 266.34092
• 单一同位素质量: 266.1531466
• SMILES: c1(c(nc[nH]1)C)CN(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1[nH]cnc1C
• InChI: InChI=1S/C16H18N4/c1-12-16(19-11-18-12)10-20(2)9-13-5-3-7-15-14(13)6-4-8-17-15/h3-8,11H,9-10H2,1-2H3,(H,18,19)
• InChIKey: YQAIEPOSLYCEFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-methyl-1H-imidazol-5-yl)methyl](quinolin-5-ylmethyl)amine
• IUPAC传统名: methyl[(5-methyl-3H-imidazol-4-yl)methyl](quinolin-5-ylmethyl)amine
• 别名: N-methyl-1-(4-methyl-1H-imidazol-5-yl)-N-(quinolin-5-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.055665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8829789
• LogD (pH = 7.4): 0.9170962
• Log P: 1.7296716
• 摩尔折射率: 80.5584 cm^3
• 极化性: 32.225216 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: 1.68
• LOG S: -1.57
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4