5-ethyl-N4,6-dimethyl-N4-[2-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 633672
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: c1(nc(nc(c1CC)C)N)N(CCC1CCOCC1)C
• Canonical SMILES: CCc1c(C)nc(nc1N(CCC1CCOCC1)C)N
• InChI: InChI=1S/C15H26N4O/c1-4-13-11(2)17-15(16)18-14(13)19(3)8-5-12-6-9-20-10-7-12/h12H,4-10H2,1-3H3,(H2,16,17,18)
• InChIKey: KWAAJDJJJFMSOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4,6-dimethyl-N4-[2-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4,6-dimethyl-N4-[2-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~,6-dimethyl-N~4~-[2-(tetrahydro-2H-pyran-4-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.747921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7022153
• LogD (pH = 7.4): 1.960567
• Log P: 2.4798589
• 摩尔折射率: 84.316 cm^3
• 极化性: 30.879057 Å^3
• 极化表面积: 64.27 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.92
• 极化表面积: 64.27 Å^2