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

• ChemBase编号: 696753
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: n1c(onc1C)c1cnc(N(CC(=C)C)C)cc1
• Canonical SMILES: CC(=C)CN(c1ccc(cn1)c1onc(n1)C)C
• InChI: InChI=1S/C13H16N4O/c1-9(2)8-17(4)12-6-5-11(7-14-12)13-15-10(3)16-18-13/h5-7H,1,8H2,2-4H3
• InChIKey: KQKMNOCVGBTZHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methylprop-2-en-1-yl)pyridin-2-amine
• IUPAC传统名: N-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methylprop-2-en-1-yl)pyridin-2-amine
• 别名: N-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-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): 2.8346193
• LogD (pH = 7.4): 2.9163728
• Log P: 2.9175267
• 摩尔折射率: 82.43 cm^3
• 极化性: 26.68354 Å^3
• 极化表面积: 55.05 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: 4
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.21
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 4