N2,N2,5,6-tetramethyl-N4-[2-(pyrazin-2-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 391217
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: n1c(nc(c(c1NCCc1nccnc1)C)C)N(C)C
• Canonical SMILES: Cc1nc(nc(c1C)NCCc1cnccn1)N(C)C
• InChI: InChI=1S/C14H20N6/c1-10-11(2)18-14(20(3)4)19-13(10)17-6-5-12-9-15-7-8-16-12/h7-9H,5-6H2,1-4H3,(H,17,18,19)
• InChIKey: GOTDBNRZKVUROL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,5,6-tetramethyl-N4-[2-(pyrazin-2-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,5,6-tetramethyl-N4-[2-(pyrazin-2-yl)ethyl]pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,5,6-tetramethyl-N~4~-[2-(2-pyrazinyl)ethyl]-2,4-pyrimidinediamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5532093
• LogD (pH = 7.4): 0.7586608
• Log P: 1.1562054
• 摩尔折射率: 81.7129 cm^3
• 极化性: 29.435022 Å^3
• 极化表面积: 66.83 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.89
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5