N-methyl-3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)pyridin-2-amine

• ChemBase编号: 368450
• 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(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CNc1ncccc1CN(C(Cc1nccc(c1)C)C)C
• InChI: InChI=1S/C17H24N4/c1-13-7-9-19-16(10-13)11-14(2)21(4)12-15-6-5-8-20-17(15)18-3/h5-10,14H,11-12H2,1-4H3,(H,18,20)
• InChIKey: SZSCCBJYDOVOBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)pyridin-2-amine
• IUPAC传统名: N-methyl-3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)pyridin-2-amine
• 别名: N-methyl-3-({methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}methyl)pyridin-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.39418718
• LogD (pH = 7.4): 1.4328029
• Log P: 2.5194876
• 摩尔折射率: 89.044 cm^3
• 极化性: 33.544632 Å^3
• 极化表面积: 41.05 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: 2.36
• LOG S: -0.98
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 6