N2-(2,2-dimethylpyrrolidin-3-yl)-N1-(4-methylpyridin-2-yl)ethane-1,2-diamine

• ChemBase编号: 833440
• 分子式: C14H24N4
• 平均质量: 248.36716
• 单一同位素质量: 248.20009679
• SMILES: C1(NCCC1NCCNc1nccc(c1)C)(C)C
• Canonical SMILES: Cc1ccnc(c1)NCCNC1CCNC1(C)C
• InChI: InChI=1S/C14H24N4/c1-11-4-6-16-13(10-11)17-9-8-15-12-5-7-18-14(12,2)3/h4,6,10,12,15,18H,5,7-9H2,1-3H3,(H,16,17)
• InChIKey: UQXVBUWTNXGLDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-(2,2-dimethylpyrrolidin-3-yl)-N1-(4-methylpyridin-2-yl)ethane-1,2-diamine
• IUPAC传统名: N2-(2,2-dimethylpyrrolidin-3-yl)-N1-(4-methylpyridin-2-yl)ethane-1,2-diamine
• 别名: N-(2,2-dimethylpyrrolidin-3-yl)-N'-(4-methylpyridin-2-yl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.542817
• LogD (pH = 7.4): -1.7400364
• Log P: 1.2527772
• 摩尔折射率: 76.522 cm^3
• 极化性: 29.403053 Å^3
• 极化表面积: 48.98 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: 3
• Log P: 1.73
• LOG S: -1.48
• 极化表面积: 48.98 Å^2
• 可自由旋转的化学键: 5