N2,N2,5,6-tetramethyl-N4-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 413608
• 分子式: C15H27N5
• 平均质量: 277.40838
• 单一同位素质量: 277.22664589
• SMILES: n1c(nc(c(c1NCCC1N(CCC1)C)C)C)N(C)C
• Canonical SMILES: CN1CCCC1CCNc1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C15H27N5/c1-11-12(2)17-15(19(3)4)18-14(11)16-9-8-13-7-6-10-20(13)5/h13H,6-10H2,1-5H3,(H,16,17,18)
• InChIKey: UCENSHRLUQPNIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9223526
• LogD (pH = 7.4): -0.26792237
• Log P: 2.0927613
• 摩尔折射率: 87.3326 cm^3
• 极化性: 31.71251 Å^3
• 极化表面积: 44.29 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: 3.48
• LOG S: -3.19
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5