[(1-methyl-1H-imidazol-2-yl)methyl](prop-2-en-1-yl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 784445
• 分子式: C14H18N4
• 平均质量: 242.31952
• 单一同位素质量: 242.1531466
• SMILES: c1(n(ccn1)C)CN(Cc1cnccc1)CC=C
• Canonical SMILES: C=CCN(Cc1nccn1C)Cc1cccnc1
• InChI: InChI=1S/C14H18N4/c1-3-8-18(11-13-5-4-6-15-10-13)12-14-16-7-9-17(14)2/h3-7,9-10H,1,8,11-12H2,2H3
• InChIKey: XQKGSMNVLMPYRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-imidazol-2-yl)methyl](prop-2-en-1-yl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(1-methylimidazol-2-yl)methyl](prop-2-en-1-yl)(pyridin-3-ylmethyl)amine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(pyridin-3-ylmethyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.53790355
• LogD (pH = 7.4): 1.3000035
• Log P: 1.3310655
• 摩尔折射率: 73.3976 cm^3
• 极化性: 28.098225 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.87
• LOG S: 0.6
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6