methyl[(1-methyl-1H-imidazol-5-yl)methyl](quinolin-6-ylmethyl)amine

• ChemBase编号: 451632
• 分子式: C16H18N4
• 平均质量: 266.34092
• 单一同位素质量: 266.1531466
• SMILES: c1(n(cnc1)C)CN(Cc1cc2c(nccc2)cc1)C
• Canonical SMILES: CN(Cc1cncn1C)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C16H18N4/c1-19(11-15-9-17-12-20(15)2)10-13-5-6-16-14(8-13)4-3-7-18-16/h3-9,12H,10-11H2,1-2H3
• InChIKey: CCVNKWJUMBWHRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(1-methyl-1H-imidazol-5-yl)methyl](quinolin-6-ylmethyl)amine
• IUPAC传统名: methyl[(3-methylimidazol-4-yl)methyl](quinolin-6-ylmethyl)amine
• 别名: N-methyl-1-(1-methyl-1H-imidazol-5-yl)-N-(quinolin-6-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.06513452
• LogD (pH = 7.4): 1.380163
• Log P: 1.8219775
• 摩尔折射率: 80.8636 cm^3
• 极化性: 32.219135 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 1.29
• LOG S: -1.24
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4