5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[1-(6-methylpyridin-3-yl)ethyl]pyridin-2-amine

• ChemBase编号: 607245
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1c(noc1c1cnc(NC(c2cnc(cc2)C)C)cc1)C1CC1
• Canonical SMILES: Cc1ccc(cn1)C(Nc1ccc(cn1)c1onc(n1)C1CC1)C
• InChI: InChI=1S/C18H19N5O/c1-11-3-4-14(9-19-11)12(2)21-16-8-7-15(10-20-16)18-22-17(23-24-18)13-5-6-13/h3-4,7-10,12-13H,5-6H2,1-2H3,(H,20,21)
• InChIKey: LSJWAXODYVYHKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[1-(6-methylpyridin-3-yl)ethyl]pyridin-2-amine
• IUPAC传统名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[1-(6-methylpyridin-3-yl)ethyl]pyridin-2-amine
• 别名: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-[1-(6-methyl-3-pyridinyl)ethyl]-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 17.708557
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7367148
• LogD (pH = 7.4): 3.118072
• Log P: 3.1246932
• 摩尔折射率: 103.6157 cm^3
• 极化性: 34.81269 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: 2.22
• LOG S: -5.52
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5