N2-[2-(azepan-1-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 714572
• 分子式: C15H27N5
• 平均质量: 277.40838
• 单一同位素质量: 277.22664589
• SMILES: n1c(c(cnc1NCCN1CCCCCC1)C)N(C)C
• Canonical SMILES: CN(c1nc(NCCN2CCCCCC2)ncc1C)C
• InChI: InChI=1S/C15H27N5/c1-13-12-17-15(18-14(13)19(2)3)16-8-11-20-9-6-4-5-7-10-20/h12H,4-11H2,1-3H3,(H,16,17,18)
• InChIKey: JBRPOSGPDCXHLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[2-(azepan-1-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-[2-(azepan-1-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• 别名: N~2~-(2-azepan-1-ylethyl)-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.113811
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84365255
• LogD (pH = 7.4): 1.184416
• Log P: 2.7308018
• 摩尔折射率: 87.4075 cm^3
• 极化性: 31.791035 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: 3.89
• LOG S: -3.54
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5