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

• ChemBase编号: 628880
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1c(ncnc1NCCNc1cnccc1)C(C)C
• Canonical SMILES: CC(c1ncnc(c1)NCCNc1cccnc1)C
• InChI: InChI=1S/C14H19N5/c1-11(2)13-8-14(19-10-18-13)17-7-6-16-12-4-3-5-15-9-12/h3-5,8-11,16H,6-7H2,1-2H3,(H,17,18,19)
• InChIKey: JZOOQAYTBQVFKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.99198
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.84875315
• LogD (pH = 7.4): 1.5342035
• Log P: 1.54869
• 摩尔折射率: 79.1484 cm^3
• 极化性: 28.637865 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: 1.1
• LOG S: -2.02
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 6