N4-[2-(diethylamino)ethyl]-N4-methyl-6-(morpholin-4-yl)pyrimidine-2,4-diamine

• ChemBase编号: 700361
• 分子式: C15H28N6O
• 平均质量: 308.42242
• 单一同位素质量: 308.23245955
• SMILES: n1c(cc(nc1N)N(CCN(CC)CC)C)N1CCOCC1
• Canonical SMILES: CCN(CCN(c1cc(nc(n1)N)N1CCOCC1)C)CC
• InChI: InChI=1S/C15H28N6O/c1-4-20(5-2)7-6-19(3)13-12-14(18-15(16)17-13)21-8-10-22-11-9-21/h12H,4-11H2,1-3H3,(H2,16,17,18)
• InChIKey: OQZXBOCSMIWUAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4-[2-(diethylamino)ethyl]-N4-methyl-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• IUPAC传统名: N4-[2-(diethylamino)ethyl]-N4-methyl-6-(morpholin-4-yl)pyrimidine-2,4-diamine
• 别名: N~4~-[2-(diethylamino)ethyl]-N~4~-methyl-6-morpholin-4-ylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 17.026648
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.511029
• LogD (pH = 7.4): -0.12908253
• Log P: 1.8183583
• 摩尔折射率: 93.4437 cm^3
• 极化性: 33.701942 Å^3
• 极化表面积: 70.75 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: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.52
• 极化表面积: 70.75 Å^2
• 可自由旋转的化学键: 7