N-ethyl-5-{1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}pyrimidin-2-amine

• ChemBase编号: 838965
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: n1c(noc1c1ccccc1)Cn1c(c2cnc(nc2)NCC)ncc1
• Canonical SMILES: CCNc1ncc(cn1)c1nccn1Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H17N7O/c1-2-19-18-21-10-14(11-22-18)16-20-8-9-25(16)12-15-23-17(26-24-15)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H,19,21,22)
• InChIKey: GVTSPFHQJGVBAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-5-{1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}pyrimidin-2-amine
• IUPAC传统名: N-ethyl-5-{1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl}pyrimidin-2-amine
• 别名: N-ethyl-5-{1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.745905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3219795
• LogD (pH = 7.4): 2.7224975
• Log P: 2.7320342
• 摩尔折射率: 120.4048 cm^3
• 极化性: 37.186935 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.36
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6