6-methyl-2-(pyridin-3-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]pyrimidin-4-amine

• ChemBase编号: 751925
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: c1(nc(cc(n1)C)NCCCn1ncnc1)c1cnccc1
• Canonical SMILES: Cc1cc(NCCCn2cncn2)nc(n1)c1cccnc1
• InChI: InChI=1S/C15H17N7/c1-12-8-14(18-6-3-7-22-11-17-10-19-22)21-15(20-12)13-4-2-5-16-9-13/h2,4-5,8-11H,3,6-7H2,1H3,(H,18,20,21)
• InChIKey: LJVVEFHDQFBMCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-(pyridin-3-yl)-N-[3-(1H-1,2,4-triazol-1-yl)propyl]pyrimidin-4-amine
• IUPAC传统名: 6-methyl-2-(pyridin-3-yl)-N-[3-(1,2,4-triazol-1-yl)propyl]pyrimidin-4-amine
• 别名: 6-methyl-2-pyridin-3-yl-N-[3-(1H-1,2,4-triazol-1-yl)propyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.45978162
• LogD (pH = 7.4): 0.9891232
• Log P: 1.0026369
• 摩尔折射率: 108.1072 cm^3
• 极化性: 31.783213 Å^3
• 极化表面积: 81.41 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: 5
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.82
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6