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

• ChemBase编号: 508869
• 分子式: C15H20N4O
• 平均质量: 272.3455
• 单一同位素质量: 272.16371128
• SMILES: n1c(onc1C(C)C)c1cnc(N(CC(=C)C)C)cc1
• Canonical SMILES: CC(=C)CN(c1ccc(cn1)c1onc(n1)C(C)C)C
• InChI: InChI=1S/C15H20N4O/c1-10(2)9-19(5)13-7-6-12(8-16-13)15-17-14(11(3)4)18-20-15/h6-8,11H,1,9H2,2-5H3
• InChIKey: SPSLSGFKNHOQFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.020309
• LogD (pH = 7.4): 4.102005
• Log P: 4.103158
• 摩尔折射率: 91.6314 cm^3
• 极化性: 30.366505 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.12
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4