4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidin-2-amine

• ChemBase编号: 824303
• 分子式: C13H16N8
• 平均质量: 284.31974
• 单一同位素质量: 284.14979255
• SMILES: c1(ncnn1C)c1nc(ncc1)NCCCn1nccc1
• Canonical SMILES: Cn1ncnc1c1ccnc(n1)NCCCn1cccn1
• InChI: InChI=1S/C13H16N8/c1-20-12(16-10-18-20)11-4-7-15-13(19-11)14-5-2-8-21-9-3-6-17-21/h3-4,6-7,9-10H,2,5,8H2,1H3,(H,14,15,19)
• InChIKey: NACRPGDCMNCHFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidin-2-amine
• IUPAC传统名: 4-(2-methyl-1,2,4-triazol-3-yl)-N-[3-(pyrazol-1-yl)propyl]pyrimidin-2-amine
• 别名: 4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[3-(1H-pyrazol-1-yl)propyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.424967
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.64203864
• LogD (pH = 7.4): 0.6427916
• Log P: 0.6428013
• 摩尔折射率: 113.527 cm^3
• 极化性: 29.510849 Å^3
• 极化表面积: 86.34 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: 1.0
• LOG S: -2.13
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6