5-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-N-ethylpyrimidin-2-amine

• ChemBase编号: 618878
• 分子式: C17H18N6
• 平均质量: 306.36502
• 单一同位素质量: 306.15929461
• SMILES: n1c(n(nc1C1CC1)c1ccccc1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)c1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C17H18N6/c1-2-18-17-19-10-13(11-20-17)16-21-15(12-8-9-12)22-23(16)14-6-4-3-5-7-14/h3-7,10-12H,2,8-9H2,1H3,(H,18,19,20)
• InChIKey: ZCWVYFGOOSCFND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-N-ethylpyrimidin-2-amine
• IUPAC传统名: 5-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-N-ethylpyrimidin-2-amine
• 别名: 5-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-N-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.537397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1628907
• LogD (pH = 7.4): 3.1630974
• Log P: 3.1631
• 摩尔折射率: 102.2717 cm^3
• 极化性: 34.551796 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: 3.47
• LOG S: -4.4
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5