N-[2-(azepan-1-yl)ethyl]-5-ethyl-2-methylpyrimidin-4-amine

• ChemBase编号: 617749
• 分子式: C15H26N4
• 平均质量: 262.39374
• 单一同位素质量: 262.21574685
• SMILES: n1c(c(cnc1C)CC)NCCN1CCCCCC1
• Canonical SMILES: CCc1cnc(nc1NCCN1CCCCCC1)C
• InChI: InChI=1S/C15H26N4/c1-3-14-12-17-13(2)18-15(14)16-8-11-19-9-6-4-5-7-10-19/h12H,3-11H2,1-2H3,(H,16,17,18)
• InChIKey: BYSWFQNZODCTOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)ethyl]-5-ethyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-[2-(azepan-1-yl)ethyl]-5-ethyl-2-methylpyrimidin-4-amine
• 别名: N-(2-azepan-1-ylethyl)-5-ethyl-2-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8085576
• LogD (pH = 7.4): 1.3046285
• Log P: 2.874176
• 摩尔折射率: 82.2583 cm^3
• 极化性: 30.579382 Å^3
• 极化表面积: 41.05 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: 4.01
• LOG S: -3.54
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 5