N2-[(6-chloropyridin-3-yl)methyl]-N4-ethylpyrimidine-2,4-diamine

• ChemBase编号: 588656
• 分子式: C12H14ClN5
• 平均质量: 263.72606
• 单一同位素质量: 263.09377315
• SMILES: n1c(nccc1NCC)NCc1cnc(Cl)cc1
• Canonical SMILES: CCNc1ccnc(n1)NCc1ccc(nc1)Cl
• InChI: InChI=1S/C12H14ClN5/c1-2-14-11-5-6-15-12(18-11)17-8-9-3-4-10(13)16-7-9/h3-7H,2,8H2,1H3,(H2,14,15,17,18)
• InChIKey: SRMGDXWRPPPKJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(6-chloropyridin-3-yl)methyl]-N4-ethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[(6-chloropyridin-3-yl)methyl]-N4-ethylpyrimidine-2,4-diamine
• 别名: N~2~-[(6-chloropyridin-3-yl)methyl]-N~4~-ethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.767253
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6799097
• LogD (pH = 7.4): 1.756251
• Log P: 1.9563657
• 摩尔折射率: 76.4398 cm^3
• 极化性: 26.976921 Å^3
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.59
• LOG S: -3.33
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 5