5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)pyridin-2-amine

• ChemBase编号: 856780
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: n1c(noc1c1cnc(N(C2CN(CC2)C)C)cc1)c1c(F)cccc1
• Canonical SMILES: CN1CCC(C1)N(c1ccc(cn1)c1onc(n1)c1ccccc1F)C
• InChI: InChI=1S/C19H20FN5O/c1-24-10-9-14(12-24)25(2)17-8-7-13(11-21-17)19-22-18(23-26-19)15-5-3-4-6-16(15)20/h3-8,11,14H,9-10,12H2,1-2H3
• InChIKey: MKIWKQYXBSCHPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)pyridin-2-amine
• IUPAC传统名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1-methylpyrrolidin-3-yl)pyridin-2-amine
• 别名: 5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(1-methyl-3-pyrrolidinyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9713058
• LogD (pH = 7.4): 2.753458
• Log P: 3.9034092
• 摩尔折射率: 120.5741 cm^3
• 极化性: 37.741894 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.46
• LOG S: -3.75
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4