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

• ChemBase编号: 761246
• 分子式: C17H23N3
• 平均质量: 269.38462
• 单一同位素质量: 269.18919775
• SMILES: n1c(CN(Cc2cnccc2)CCC)ccc(c1)CC
• Canonical SMILES: CCCN(Cc1ccc(cn1)CC)Cc1cccnc1
• InChI: InChI=1S/C17H23N3/c1-3-10-20(13-16-6-5-9-18-11-16)14-17-8-7-15(4-2)12-19-17/h5-9,11-12H,3-4,10,13-14H2,1-2H3
• InChIKey: CSPYFKOYGGARJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl](propyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl](propyl)(pyridin-3-ylmethyl)amine
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N-(pyridin-3-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): 1.3143317
• LogD (pH = 7.4): 2.8635852
• Log P: 3.1225631
• 摩尔折射率: 83.2921 cm^3
• 极化性: 32.500187 Å^3
• 极化表面积: 29.02 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: 0
• Log P: 2.84
• LOG S: -1.28
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 7