N4-[2-(diethylamino)ethyl]-5-ethyl-6-methylpyrimidine-2,4-diamine

• ChemBase编号: 617184
• 分子式: C13H25N5
• 平均质量: 251.3711
• 单一同位素质量: 251.21099583
• SMILES: n1c(c(c(nc1N)C)CC)NCCN(CC)CC
• Canonical SMILES: CCN(CCNc1nc(N)nc(c1CC)C)CC
• InChI: InChI=1S/C13H25N5/c1-5-11-10(4)16-13(14)17-12(11)15-8-9-18(6-2)7-3/h5-9H2,1-4H3,(H3,14,15,16,17)
• InChIKey: FKVOPWWPUCXFFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(diethylamino)ethyl]-5-ethyl-6-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(diethylamino)ethyl]-5-ethyl-6-methylpyrimidine-2,4-diamine
• 别名: N~4~-[2-(diethylamino)ethyl]-5-ethyl-6-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.765398
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.312843
• LogD (pH = 7.4): -0.66508716
• Log P: 1.7884518
• 摩尔折射率: 79.626 cm^3
• 极化性: 28.757584 Å^3
• 极化表面积: 67.07 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: 2
• Log P: 3.02
• LOG S: -1.54
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 7