N4-ethyl-N2-[(1-ethyl-1H-imidazol-2-yl)methyl]-N2-methylpyrimidine-2,4-diamine

• ChemBase编号: 539455
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: n1c(N(Cc2n(ccn2)CC)C)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)N(Cc1nccn1CC)C
• InChI: InChI=1S/C13H20N6/c1-4-14-11-6-7-16-13(17-11)18(3)10-12-15-8-9-19(12)5-2/h6-9H,4-5,10H2,1-3H3,(H,14,16,17)
• InChIKey: BGAAUEUXSVYYFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2-[(1-ethyl-1H-imidazol-2-yl)methyl]-N2-methylpyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2-[(1-ethylimidazol-2-yl)methyl]-N2-methylpyrimidine-2,4-diamine
• 别名: N~4~-ethyl-N~2~-[(1-ethyl-1H-imidazol-2-yl)methyl]-N~2~-methylpyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18614474
• LogD (pH = 7.4): 1.3639741
• Log P: 1.5202625
• 摩尔折射率: 78.8925 cm^3
• 极化性: 28.191229 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.87
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6