[(4-methyl-1H-imidazol-5-yl)methyl](prop-2-en-1-yl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 391529
• 分子式: C14H18N4
• 平均质量: 242.31952
• 单一同位素质量: 242.1531466
• SMILES: c1(c(nc[nH]1)C)CN(Cc1cnccc1)CC=C
• Canonical SMILES: C=CCN(Cc1[nH]cnc1C)Cc1cccnc1
• InChI: InChI=1S/C14H18N4/c1-3-7-18(9-13-5-4-6-15-8-13)10-14-12(2)16-11-17-14/h3-6,8,11H,1,7,9-10H2,2H3,(H,16,17)
• InChIKey: RXYWYWCAXTWCKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methyl-1H-imidazol-5-yl)methyl](prop-2-en-1-yl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(5-methyl-3H-imidazol-4-yl)methyl](prop-2-en-1-yl)(pyridin-3-ylmethyl)amine
• 别名: N-[(4-methyl-1H-imidazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)prop-2-en-1-amine

理论计算性质

JChem

• Acid pKa: 14.055155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3514273
• LogD (pH = 7.4): 0.9490995
• Log P: 1.0855944
• 摩尔折射率: 73.6429 cm^3
• 极化性: 28.10255 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 1.07
• LOG S: 0.43
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6