N4-ethyl-N2-methyl-N2-[2-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 369009
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(nccc1NCC)N(CCC1CCOCC1)C
• Canonical SMILES: CCNc1ccnc(n1)N(CCC1CCOCC1)C
• InChI: InChI=1S/C14H24N4O/c1-3-15-13-4-8-16-14(17-13)18(2)9-5-12-6-10-19-11-7-12/h4,8,12H,3,5-7,9-11H2,1-2H3,(H,15,16,17)
• InChIKey: HHRPDTWOGMMIBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-ethyl-N2-methyl-N2-[2-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: N4-ethyl-N2-methyl-N2-[2-(oxan-4-yl)ethyl]pyrimidine-2,4-diamine
• 别名: N~4~-ethyl-N~2~-methyl-N~2~-[2-(tetrahydro-2H-pyran-4-yl)ethyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81533384
• LogD (pH = 7.4): 1.8860517
• Log P: 2.0490108
• 摩尔折射率: 80.3243 cm^3
• 极化性: 29.19326 Å^3
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.45
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6