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

• ChemBase编号: 732316
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1c(onc1C)c1cnc(NC(Cc2cnccc2)C)cc1
• Canonical SMILES: CC(Nc1ccc(cn1)c1onc(n1)C)Cc1cccnc1
• InChI: InChI=1S/C16H17N5O/c1-11(8-13-4-3-7-17-9-13)19-15-6-5-14(10-18-15)16-20-12(2)21-22-16/h3-7,9-11H,8H2,1-2H3,(H,18,19)
• InChIKey: CCAYOLORBZJYDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.331741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1111183
• LogD (pH = 7.4): 2.476618
• Log P: 2.4830678
• 摩尔折射率: 96.38 cm^3
• 极化性: 31.861746 Å^3
• 极化表面积: 76.73 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: 1
• Log P: 1.93
• LOG S: -4.08
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5