6-ethyl-N2,N2-dimethyl-N4-[2-(oxolan-3-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase编号: 357120
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: c1(nc(cc(n1)CC)NCCC1COCC1)N(C)C
• Canonical SMILES: CCc1cc(NCCC2COCC2)nc(n1)N(C)C
• InChI: InChI=1S/C14H24N4O/c1-4-12-9-13(17-14(16-12)18(2)3)15-7-5-11-6-8-19-10-11/h9,11H,4-8,10H2,1-3H3,(H,15,16,17)
• InChIKey: NBOCWNSBGLECSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N2,N2-dimethyl-N4-[2-(oxolan-3-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC传统名: 6-ethyl-N2,N2-dimethyl-N4-[2-(oxolan-3-yl)ethyl]pyrimidine-2,4-diamine
• 别名: 6-ethyl-N~2~,N~2~-dimethyl-N~4~-[2-(tetrahydrofuran-3-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): 0.4171978
• LogD (pH = 7.4): 1.711126
• Log P: 2.1574938
• 摩尔折射率: 80.1161 cm^3
• 极化性: 29.115574 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: 2.78
• LOG S: -3.51
• 极化表面积: 50.28 Å^2
• 可自由旋转的化学键: 6