5-ethyl-N4-methyl-N4-[2-(oxan-2-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 848720
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(c(cnc1N)CC)N(CCC1OCCCC1)C
• Canonical SMILES: CCc1cnc(nc1N(CCC1CCCCO1)C)N
• InChI: InChI=1S/C14H24N4O/c1-3-11-10-16-14(15)17-13(11)18(2)8-7-12-6-4-5-9-19-12/h10,12H,3-9H2,1-2H3,(H2,15,16,17)
• InChIKey: QJXJGDBUVNSCOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N4-methyl-N4-[2-(oxan-2-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-N4-methyl-N4-[2-(oxan-2-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-N~4~-methyl-N~4~-[2-(tetrahydro-2H-pyran-2-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.567053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2510183
• LogD (pH = 7.4): 2.3213124
• Log P: 2.4832044
• 摩尔折射率: 79.4741 cm^3
• 极化性: 29.116776 Å^3
• 极化表面积: 64.27 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: 2.5
• LOG S: -3.35
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 5