N-methyl-3-({[(2-methylphenyl)methyl](prop-2-en-1-yl)amino}methyl)pyridin-2-amine

• ChemBase编号: 541420
• 分子式: C18H23N3
• 平均质量: 281.39532
• 单一同位素质量: 281.18919775
• SMILES: c1(c(nccc1)NC)CN(Cc1c(C)cccc1)CC=C
• Canonical SMILES: C=CCN(Cc1cccnc1NC)Cc1ccccc1C
• InChI: InChI=1S/C18H23N3/c1-4-12-21(13-16-9-6-5-8-15(16)2)14-17-10-7-11-20-18(17)19-3/h4-11H,1,12-14H2,2-3H3,(H,19,20)
• InChIKey: KICYOXADLACIMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-({[(2-methylphenyl)methyl](prop-2-en-1-yl)amino}methyl)pyridin-2-amine
• IUPAC传统名: N-methyl-3-({[(2-methylphenyl)methyl](prop-2-en-1-yl)amino}methyl)pyridin-2-amine
• 别名: 3-{[allyl(2-methylbenzyl)amino]methyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5814178
• LogD (pH = 7.4): 3.2984946
• Log P: 3.73335
• 摩尔折射率: 91.7676 cm^3
• 极化性: 34.319233 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.94
• LOG S: -3.61
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 7