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

• ChemBase编号: 614444
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: [nH]1c(nnc1CNc1nc(ccn1)OCC)c1ccccc1
• Canonical SMILES: CCOc1ccnc(n1)NCc1nnc([nH]1)c1ccccc1
• InChI: InChI=1S/C15H16N6O/c1-2-22-13-8-9-16-15(19-13)17-10-12-18-14(21-20-12)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,16,17,19)(H,18,20,21)
• InChIKey: ILDHPSLADUDRRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.205295
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6762141
• LogD (pH = 7.4): 1.7303205
• Log P: 1.738382
• 摩尔折射率: 96.5996 cm^3
• 极化性: 31.67881 Å^3
• 极化表面积: 88.61 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: 2
• Log P: 2.34
• LOG S: -3.36
• 极化表面积: 88.61 Å^2
• 可自由旋转的化学键: 6