[(5-ethylpyridin-2-yl)methyl][(6-methoxypyridin-3-yl)methyl]methylamine

• ChemBase编号: 602614
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: n1c(ccc(CN(Cc2ncc(cc2)CC)C)c1)OC
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1ccc(nc1)OC)C
• InChI: InChI=1S/C16H21N3O/c1-4-13-5-7-15(17-9-13)12-19(2)11-14-6-8-16(20-3)18-10-14/h5-10H,4,11-12H2,1-3H3
• InChIKey: HPONLGLMGVXHSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl][(6-methoxypyridin-3-yl)methyl]methylamine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl][(6-methoxypyridin-3-yl)methyl]methylamine
• 别名: 1-(5-ethylpyridin-2-yl)-N-[(6-methoxypyridin-3-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4646186
• LogD (pH = 7.4): 2.60236
• Log P: 2.6800191
• 摩尔折射率: 80.7962 cm^3
• 极化性: 31.306011 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -0.96
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 6