N2,N2,N4,5,6-pentamethyl-N4-(pyrazin-2-ylmethyl)pyrimidine-2,4-diamine

• ChemBase编号: 428660
• 分子式: C14H20N6
• 平均质量: 272.3488
• 单一同位素质量: 272.17494467
• SMILES: n1c(c(c(nc1N(C)C)C)C)N(Cc1nccnc1)C
• Canonical SMILES: CN(c1nc(nc(c1C)C)N(C)C)Cc1cnccn1
• InChI: InChI=1S/C14H20N6/c1-10-11(2)17-14(19(3)4)18-13(10)20(5)9-12-8-15-6-7-16-12/h6-8H,9H2,1-5H3
• InChIKey: PJOHENFDBSBFDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2,N2,N4,5,6-pentamethyl-N4-(pyrazin-2-ylmethyl)pyrimidine-2,4-diamine
• IUPAC传统名: N2,N2,N4,5,6-pentamethyl-N4-(pyrazin-2-ylmethyl)pyrimidine-2,4-diamine
• 别名: N~2~,N~2~,N~4~,5,6-pentamethyl-N~4~-(pyrazin-2-ylmethyl)pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.09312298
• LogD (pH = 7.4): 1.2337444
• Log P: 1.5544584
• 摩尔折射率: 81.2483 cm^3
• 极化性: 29.507732 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.76
• LOG S: -2.69
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4