6-(2-ethoxypyridin-3-yl)-N2,N2-diethylpyrimidine-2,4-diamine

• ChemBase编号: 734413
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(nc(cc(n1)c1c(nccc1)OCC)N)N(CC)CC
• Canonical SMILES: CCOc1ncccc1c1cc(N)nc(n1)N(CC)CC
• InChI: InChI=1S/C15H21N5O/c1-4-20(5-2)15-18-12(10-13(16)19-15)11-8-7-9-17-14(11)21-6-3/h7-10H,4-6H2,1-3H3,(H2,16,18,19)
• InChIKey: ROYKLMOYLBYPRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-ethoxypyridin-3-yl)-N2,N2-diethylpyrimidine-2,4-diamine
• IUPAC传统名: 6-(2-ethoxypyridin-3-yl)-N2,N2-diethylpyrimidine-2,4-diamine
• 别名: 6-(2-ethoxypyridin-3-yl)-N~2~,N~2~-diethylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5744066
• LogD (pH = 7.4): 2.917887
• Log P: 2.9247103
• 摩尔折射率: 85.7406 cm^3
• 极化性: 32.603344 Å^3
• 极化表面积: 77.16 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: 1
• Log P: 3.43
• LOG S: -4.22
• 极化表面积: 77.16 Å^2
• 可自由旋转的化学键: 6