N-methyl-3-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}pyridin-2-amine

• ChemBase编号: 387002
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: c1(c(nccc1)NC)CN(Cc1ncccc1)CC(C)C
• Canonical SMILES: CNc1ncccc1CN(Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C17H24N4/c1-14(2)11-21(13-16-8-4-5-9-19-16)12-15-7-6-10-20-17(15)18-3/h4-10,14H,11-13H2,1-3H3,(H,18,20)
• InChIKey: FRMAKTQHTNRZDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}pyridin-2-amine
• IUPAC传统名: N-methyl-3-{[(2-methylpropyl)(pyridin-2-ylmethyl)amino]methyl}pyridin-2-amine
• 别名: 3-{[isobutyl(pyridin-2-ylmethyl)amino]methyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7550591
• LogD (pH = 7.4): 2.3379147
• Log P: 2.5967815
• 摩尔折射率: 88.6288 cm^3
• 极化性: 33.701633 Å^3
• 极化表面积: 41.05 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: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -1.25
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 7