5-ethyl-6-methyl-N4-[2-(oxan-2-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 596922
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(c(c(nc1N)C)CC)NCCC1OCCCC1
• Canonical SMILES: CCc1c(NCCC2CCCCO2)nc(nc1C)N
• InChI: InChI=1S/C14H24N4O/c1-3-12-10(2)17-14(15)18-13(12)16-8-7-11-6-4-5-9-19-11/h11H,3-9H2,1-2H3,(H3,15,16,17,18)
• InChIKey: YSOKPLKTLROHOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-methyl-N4-[2-(oxan-2-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 5-ethyl-6-methyl-N4-[2-(oxan-2-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 5-ethyl-6-methyl-N~4~-[2-(tetrahydro-2H-pyran-2-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.76697
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.17638221
• LogD (pH = 7.4): 1.3987756
• Log P: 1.9793088
• 摩尔折射率: 79.8308 cm^3
• 极化性: 29.03991 Å^3
• 极化表面积: 73.06 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: 2
• Log P: 2.92
• LOG S: -3.35
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 5