N2-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-N1-(pyridin-3-yl)ethane-1,2-diamine

• ChemBase编号: 735687
• 分子式: C18H23N7
• 平均质量: 337.42212
• 单一同位素质量: 337.20149377
• SMILES: c1(c(nn(c1C)CC)C)c1nc(ncc1)NCCNc1cnccc1
• Canonical SMILES: CCn1nc(c(c1C)c1ccnc(n1)NCCNc1cccnc1)C
• InChI: InChI=1S/C18H23N7/c1-4-25-14(3)17(13(2)24-25)16-7-9-21-18(23-16)22-11-10-20-15-6-5-8-19-12-15/h5-9,12,20H,4,10-11H2,1-3H3,(H,21,22,23)
• InChIKey: OOWXCQTYTCCGMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-N1-(pyridin-3-yl)ethane-1,2-diamine
• IUPAC传统名: N2-[4-(1-ethyl-3,5-dimethylpyrazol-4-yl)pyrimidin-2-yl]-N1-(pyridin-3-yl)ethane-1,2-diamine
• 别名: N-[4-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-N'-3-pyridinyl-1,2-ethanediamine

理论计算性质

JChem

• Acid pKa: 15.1079855
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1269299
• LogD (pH = 7.4): 1.4013766
• Log P: 1.4068013
• 摩尔折射率: 113.1454 cm^3
• 极化性: 38.09247 Å^3
• 极化表面积: 80.55 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: 2
• Log P: 2.34
• LOG S: -3.66
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 7