methyl(pyridin-2-ylmethyl)[1-(pyridin-3-yl)propyl]amine

• ChemBase编号: 768906
• 分子式: C15H19N3
• 平均质量: 241.33146
• 单一同位素质量: 241.15789762
• SMILES: N(C(c1cnccc1)CC)(Cc1ncccc1)C
• Canonical SMILES: CCC(N(Cc1ccccn1)C)c1cccnc1
• InChI: InChI=1S/C15H19N3/c1-3-15(13-7-6-9-16-11-13)18(2)12-14-8-4-5-10-17-14/h4-11,15H,3,12H2,1-2H3
• InChIKey: WULZOFQOKSGGJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(pyridin-2-ylmethyl)[1-(pyridin-3-yl)propyl]amine
• IUPAC传统名: methyl(pyridin-2-ylmethyl)[1-(pyridin-3-yl)propyl]amine
• 别名: N-methyl-1-pyridin-3-yl-N-(pyridin-2-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46491286
• LogD (pH = 7.4): 1.987781
• Log P: 2.2243402
• 摩尔折射率: 73.3201 cm^3
• 极化性: 28.887388 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -0.01
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5