N2-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-N4,N4-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 478445
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: n1c(N(C)C)ccnc1NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNc1nccc(n1)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C20H24N6/c1-25(2)18-11-13-22-20(24-18)23-14-17-10-7-12-21-19(17)26(3)15-16-8-5-4-6-9-16/h4-13H,14-15H2,1-3H3,(H,22,23,24)
• InChIKey: BAVVZFWAMMEBAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-N4,N4-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-N4,N4-dimethylpyrimidine-2,4-diamine
• 别名: N~2~-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-N~4~,N~4~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 14.688584
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8981911
• LogD (pH = 7.4): 3.6363173
• Log P: 3.8375762
• 摩尔折射率: 109.4146 cm^3
• 极化性: 39.449837 Å^3
• 极化表面积: 57.18 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: 1
• Log P: 3.19
• LOG S: -4.46
• 极化表面积: 57.18 Å^2
• 可自由旋转的化学键: 7