N,N-dimethyl-5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine

• ChemBase编号: 422090
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(onc1c1ccccc1)C1N(Cc2cnc(N(C)C)cc2)CCC1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCCC1c1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H23N5O/c1-24(2)18-11-10-15(13-21-18)14-25-12-6-9-17(25)20-22-19(23-26-20)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,17H,6,9,12,14H2,1-2H3
• InChIKey: MVWATRITSRXOFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine
• IUPAC传统名: N,N-dimethyl-5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}pyridin-2-amine
• 别名: N,N-dimethyl-5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3829226
• LogD (pH = 7.4): 3.9189177
• Log P: 4.117981
• 摩尔折射率: 114.439 cm^3
• 极化性: 39.235825 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.4
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5