6-ethyl-N2,N2,N4-trimethyl-N4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrimidine-2,4-diamine

• ChemBase编号: 673698
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: n1c(nc(cc1N(Cc1nonc1C)C)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N(Cc1nonc1C)C
• InChI: InChI=1S/C13H20N6O/c1-6-10-7-12(15-13(14-10)18(3)4)19(5)8-11-9(2)16-20-17-11/h7H,6,8H2,1-5H3
• InChIKey: UJZIVARGZCCXLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N2,N2,N4-trimethyl-N4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-N2,N2,N4-trimethyl-N4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrimidine-2,4-diamine
• 别名: 6-ethyl-N~2~,N~2~,N~4~-trimethyl-N~4~-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]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): 0.21497527
• LogD (pH = 7.4): 1.5363585
• Log P: 1.8971332
• 摩尔折射率: 80.1099 cm^3
• 极化性: 28.293592 Å^3
• 极化表面积: 71.18 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: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.38
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 5