N-(2-methoxyethyl)-N,5,6-trimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-amine

• ChemBase编号: 652158
• 分子式: C14H24N4O
• 平均质量: 264.36656
• 单一同位素质量: 264.19501141
• SMILES: n1c(nc(c(c1N(CCOC)C)C)C)N1CCCC1
• Canonical SMILES: COCCN(c1nc(nc(c1C)C)N1CCCC1)C
• InChI: InChI=1S/C14H24N4O/c1-11-12(2)15-14(18-7-5-6-8-18)16-13(11)17(3)9-10-19-4/h5-10H2,1-4H3
• InChIKey: LCWPZFCOILDMSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N,5,6-trimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• IUPAC传统名: N-(2-methoxyethyl)-N,5,6-trimethyl-2-(pyrrolidin-1-yl)pyrimidin-4-amine
• 别名: N-(2-methoxyethyl)-N,5,6-trimethyl-2-pyrrolidin-1-ylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9129683
• LogD (pH = 7.4): 2.2403018
• Log P: 2.5426803
• 摩尔折射率: 80.0562 cm^3
• 极化性: 29.039276 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 2.96
• LOG S: -3.66
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5