N4,N4,N6-trimethyl-N6-[2-(2-methylpiperidin-1-yl)ethyl]pyrimidine-4,6-diamine

• ChemBase编号: 777895
• 分子式: C15H27N5
• 平均质量: 277.40838
• 单一同位素质量: 277.22664589
• SMILES: c1c(ncnc1N(C)C)N(CCN1C(C)CCCC1)C
• Canonical SMILES: CC1CCCCN1CCN(c1ncnc(c1)N(C)C)C
• InChI: InChI=1S/C15H27N5/c1-13-7-5-6-8-20(13)10-9-19(4)15-11-14(18(2)3)16-12-17-15/h11-13H,5-10H2,1-4H3
• InChIKey: DDIFJBQSJQNAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,N6-trimethyl-N6-[2-(2-methylpiperidin-1-yl)ethyl]pyrimidine-4,6-diamine
• IUPAC传统名: N4,N4,N6-trimethyl-N6-[2-(2-methylpiperidin-1-yl)ethyl]pyrimidine-4,6-diamine
• 别名: N,N,N'-trimethyl-N'-[2-(2-methylpiperidin-1-yl)ethyl]pyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2783923
• LogD (pH = 7.4): 1.1468456
• Log P: 2.740324
• 摩尔折射率: 86.7864 cm^3
• 极化性: 31.863815 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: 3.34
• LOG S: -3.07
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5