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

• ChemBase编号: 584804
• 分子式: C15H27N5
• 平均质量: 277.40838
• 单一同位素质量: 277.22664589
• SMILES: n1c(nc(cc1N(CC1CN(CC1)C)C)CC)N(C)C
• Canonical SMILES: CCc1cc(nc(n1)N(C)C)N(CC1CCN(C1)C)C
• InChI: InChI=1S/C15H27N5/c1-6-13-9-14(17-15(16-13)18(2)3)20(5)11-12-7-8-19(4)10-12/h9,12H,6-8,10-11H2,1-5H3
• InChIKey: GWIRDNCBSIEZAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N2,N2,N4-trimethyl-N4-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-N2,N2,N4-trimethyl-N4-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine
• 别名: 6-ethyl-N~2~,N~2~,N~4~-trimethyl-N~4~-[(1-methylpyrrolidin-3-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.429405
• LogD (pH = 7.4): 0.41663826
• Log P: 2.4553676
• 摩尔折射率: 86.6267 cm^3
• 极化性: 31.789051 Å^3
• 极化表面积: 35.5 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: 0
• Log P: 2.48
• LOG S: -2.33
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5