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

• ChemBase编号: 455637
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: n1c(nc(cc1NCC(n1ncnc1)C)C)c1ccccc1
• Canonical SMILES: Cc1cc(NCC(n2cncn2)C)nc(n1)c1ccccc1
• InChI: InChI=1S/C16H18N6/c1-12-8-15(18-9-13(2)22-11-17-10-19-22)21-16(20-12)14-6-4-3-5-7-14/h3-8,10-11,13H,9H2,1-2H3,(H,18,20,21)
• InChIKey: QJESBSHVFFNRCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.586002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7343918
• LogD (pH = 7.4): 2.541752
• Log P: 2.573843
• 摩尔折射率: 109.8175 cm^3
• 极化性: 32.67572 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.98
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5