6-ethyl-N4-(1-ethylpiperidin-3-yl)-N2,N2-dimethylpyrimidine-2,4-diamine

• ChemBase编号: 582871
• 分子式: C15H27N5
• 平均质量: 277.40838
• 单一同位素质量: 277.22664589
• SMILES: n1c(nc(cc1NC1CN(CCC1)CC)CC)N(C)C
• Canonical SMILES: CCN1CCCC(C1)Nc1cc(CC)nc(n1)N(C)C
• InChI: InChI=1S/C15H27N5/c1-5-12-10-14(18-15(17-12)19(3)4)16-13-8-7-9-20(6-2)11-13/h10,13H,5-9,11H2,1-4H3,(H,16,17,18)
• InChIKey: LSLKTSICUSXXCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N4-(1-ethylpiperidin-3-yl)-N2,N2-dimethylpyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-N4-(1-ethylpiperidin-3-yl)-N2,N2-dimethylpyrimidine-2,4-diamine
• 别名: 6-ethyl-N~4~-(1-ethylpiperidin-3-yl)-N~2~,N~2~-dimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 19.548403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7287824
• LogD (pH = 7.4): 1.1478542
• Log P: 2.576724
• 摩尔折射率: 86.8015 cm^3
• 极化性: 31.78939 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: 3.76
• LOG S: -3.43
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5