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

• ChemBase编号: 500760
• 分子式: C19H17FN6O
• 平均质量: 364.3762832
• 单一同位素质量: 364.14478741
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(NCc2n(ccn2)C)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)NCc1nccn1C
• InChI: InChI=1S/C19H17FN6O/c1-26-9-8-21-18(26)12-23-16-7-4-14(11-22-16)19-24-17(25-27-19)10-13-2-5-15(20)6-3-13/h2-9,11H,10,12H2,1H3,(H,22,23)
• InChIKey: NGKXJAHBTLGERJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-[(1-methylimidazol-2-yl)methyl]pyridin-2-amine
• 别名: 5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 16.518139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5493085
• LogD (pH = 7.4): 3.211326
• Log P: 3.2311752
• 摩尔折射率: 111.4799 cm^3
• 极化性: 37.0011 Å^3
• 极化表面积: 81.66 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: 2.02
• LOG S: -5.8
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 6