N4-[(2-ethoxypyridin-3-yl)methyl]-5-ethylpyrimidine-2,4-diamine

• ChemBase编号: 497885
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1c(c(cnc1N)CC)NCc1c(nccc1)OCC
• Canonical SMILES: CCOc1ncccc1CNc1nc(N)ncc1CC
• InChI: InChI=1S/C14H19N5O/c1-3-10-8-18-14(15)19-12(10)17-9-11-6-5-7-16-13(11)20-4-2/h5-8H,3-4,9H2,1-2H3,(H3,15,17,18,19)
• InChIKey: GGYJSLVNFFUCHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[(2-ethoxypyridin-3-yl)methyl]-5-ethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[(2-ethoxypyridin-3-yl)methyl]-5-ethylpyrimidine-2,4-diamine
• 别名: N~4~-[(2-ethoxypyridin-3-yl)methyl]-5-ethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.573715
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9725155
• LogD (pH = 7.4): 2.047644
• Log P: 2.2252162
• 摩尔折射率: 81.4992 cm^3
• 极化性: 29.320915 Å^3
• 极化表面积: 85.95 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: 2
• Log P: 2.82
• LOG S: -2.73
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 6