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

• ChemBase编号: 777183
• 分子式: C18H18N8
• 平均质量: 346.38912
• 单一同位素质量: 346.16544262
• SMILES: c1(ncnn1C)c1nc(ncc1)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: Cn1ncnc1c1ccnc(n1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H18N8/c1-25-17(21-13-23-25)16-8-10-20-18(24-16)19-9-7-14-11-22-26(12-14)15-5-3-2-4-6-15/h2-6,8,10-13H,7,9H2,1H3,(H,19,20,24)
• InChIKey: BGIDBTGTWFASSW-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-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]pyrimidin-2-amine
• IUPAC传统名: 4-(2-methyl-1,2,4-triazol-3-yl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyrimidin-2-amine
• 别名: 4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.300692
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4515436
• LogD (pH = 7.4): 2.452205
• Log P: 2.4522135
• 摩尔折射率: 123.3985 cm^3
• 极化性: 37.92254 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: 2.42
• LOG S: -3.8
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6