N1-(3-methylpyridin-4-yl)-N2-[6-(propan-2-yl)pyrimidin-4-yl]ethane-1,2-diamine

• ChemBase编号: 429766
• 分子式: C15H21N5
• 平均质量: 271.36074
• 单一同位素质量: 271.1796957
• SMILES: c1c(ncnc1NCCNc1c(cncc1)C)C(C)C
• Canonical SMILES: Cc1cnccc1NCCNc1ncnc(c1)C(C)C
• InChI: InChI=1S/C15H21N5/c1-11(2)14-8-15(20-10-19-14)18-7-6-17-13-4-5-16-9-12(13)3/h4-5,8-11H,6-7H2,1-3H3,(H,16,17)(H,18,19,20)
• InChIKey: HRIAIDZNZIKRRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-(3-methylpyridin-4-yl)-N2-[6-(propan-2-yl)pyrimidin-4-yl]ethane-1,2-diamine
• IUPAC传统名: N2-(6-isopropylpyrimidin-4-yl)-N1-(3-methylpyridin-4-yl)ethane-1,2-diamine
• 别名: (6-isopropylpyrimidin-4-yl){2-[(3-methylpyridin-4-yl)amino]ethyl}amine

理论计算性质

JChem

• Acid pKa: 19.99203
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6541911
• LogD (pH = 7.4): 1.1208047
• Log P: 2.0621114
• 摩尔折射率: 84.1896 cm^3
• 极化性: 30.39869 Å^3
• 极化表面积: 62.73 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: 2
• Log P: 3.01
• LOG S: -3.75
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6