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

• ChemBase编号: 845357
• 分子式: C20H17FN6O
• 平均质量: 376.3869832
• 单一同位素质量: 376.14478741
• SMILES: n1c(onc1Cc1ccc(F)cc1)c1cnc(N(Cc2ncncc2)C)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N(Cc1ccncn1)C
• InChI: InChI=1S/C20H17FN6O/c1-27(12-17-8-9-22-13-24-17)19-7-4-15(11-23-19)20-25-18(26-28-20)10-14-2-5-16(21)6-3-14/h2-9,11,13H,10,12H2,1H3
• InChIKey: VRHKDKQAOFVIME-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-methyl-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}-N-methyl-N-(pyrimidin-4-ylmethyl)pyridin-2-amine
• 别名: 5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(4-pyrimidinylmethyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.6967242
• LogD (pH = 7.4): 3.7752006
• Log P: 3.7763035
• 摩尔折射率: 114.6783 cm^3
• 极化性: 38.46966 Å^3
• 极化表面积: 80.83 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: 0
• Log P: 2.25
• LOG S: -4.88
• 极化表面积: 80.83 Å^2
• 可自由旋转的化学键: 6