N4-[2-(1H-imidazol-1-yl)ethyl]-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine

• ChemBase编号: 415590
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: n1c(nc(c(c1NCCn1cncc1)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCCn1cncc1)N(C)C
• InChI: InChI=1S/C13H20N6/c1-10-11(2)16-13(18(3)4)17-12(10)15-6-8-19-7-5-14-9-19/h5,7,9H,6,8H2,1-4H3,(H,15,16,17)
• InChIKey: UQWSLDMMUPORHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(1H-imidazol-1-yl)ethyl]-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(imidazol-1-yl)ethyl]-N2,N2,5,6-tetramethylpyrimidine-2,4-diamine
• 别名: N~4~-[2-(1H-imidazol-1-yl)ethyl]-N~2~,N~2~,5,6-tetramethyl-2,4-pyrimidinediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7812605
• LogD (pH = 7.4): 0.9967932
• Log P: 1.4555194
• 摩尔折射率: 79.1774 cm^3
• 极化性: 28.040981 Å^3
• 极化表面积: 58.87 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: 1
• Log P: 2.13
• LOG S: -2.92
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5