N1-(4-ethyl-5-methylpyrimidin-2-yl)pentane-1,5-diamine

• ChemBase编号: 445260
• 分子式: C12H22N4
• 平均质量: 222.32988
• 单一同位素质量: 222.18444672
• SMILES: n1c(nc(c(c1)C)CC)NCCCCCN
• Canonical SMILES: NCCCCCNc1ncc(c(n1)CC)C
• InChI: InChI=1S/C12H22N4/c1-3-11-10(2)9-15-12(16-11)14-8-6-4-5-7-13/h9H,3-8,13H2,1-2H3,(H,14,15,16)
• InChIKey: OSYVEOUJSNOMIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(4-ethyl-5-methylpyrimidin-2-yl)pentane-1,5-diamine
• IUPAC传统名: N1-(4-ethyl-5-methylpyrimidin-2-yl)pentane-1,5-diamine
• 别名: (5-aminopentyl)(4-ethyl-5-methylpyrimidin-2-yl)amine

理论计算性质

JChem

• Acid pKa: 16.773647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2660974
• LogD (pH = 7.4): -0.8328372
• Log P: 1.7715343
• 摩尔折射率: 69.1825 cm^3
• 极化性: 25.783018 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -1.96
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 7