N4-[(5-ethylpyridin-2-yl)methyl]-N4,5-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 457723
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: n1c(N(Cc2ncc(cc2)CC)C)c(cnc1N)C
• Canonical SMILES: CCc1ccc(nc1)CN(c1nc(N)ncc1C)C
• InChI: InChI=1S/C14H19N5/c1-4-11-5-6-12(16-8-11)9-19(3)13-10(2)7-17-14(15)18-13/h5-8H,4,9H2,1-3H3,(H2,15,17,18)
• InChIKey: AYRMIQCDSAZLSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.62087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3869377
• LogD (pH = 7.4): 2.501173
• Log P: 2.6617808
• 摩尔折射率: 78.7277 cm^3
• 极化性: 28.557962 Å^3
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -1.37
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 4