4-(1-methyl-1H-pyrazol-4-yl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrimidin-2-amine

• ChemBase编号: 552252
• 分子式: C17H17N9
• 平均质量: 347.37718
• 单一同位素质量: 347.16069159
• SMILES: n1c(n[nH]c1CCNc1nc(c2cn(nc2)C)ccn1)c1cnccc1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C17H17N9/c1-26-11-13(10-21-26)14-4-7-19-17(22-14)20-8-5-15-23-16(25-24-15)12-3-2-6-18-9-12/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,20,22)(H,23,24,25)
• InChIKey: WAELITGPPKCPOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-pyrazol-4-yl)-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrimidin-2-amine
• IUPAC传统名: 4-(1-methylpyrazol-4-yl)-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}pyrimidin-2-amine
• 别名: 4-(1-methyl-1H-pyrazol-4-yl)-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4295982
• LogD (pH = 7.4): 1.4355028
• Log P: 1.4389871
• 摩尔折射率: 121.2844 cm^3
• 极化性: 37.70698 Å^3
• 极化表面积: 110.09 Å^2
• Acid pKa: 9.496533
• 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: 6
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.66
• 极化表面积: 110.09 Å^2
• 可自由旋转的化学键: 6