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

• ChemBase编号: 541813
• 分子式: C14H13N5O
• 平均质量: 267.28592
• 单一同位素质量: 267.11201006
• SMILES: n1c(noc1c1cc(ncc1)NC)c1c(ccnc1)C
• Canonical SMILES: CNc1nccc(c1)c1onc(n1)c1cnccc1C
• InChI: InChI=1S/C14H13N5O/c1-9-3-5-16-8-11(9)13-18-14(20-19-13)10-4-6-17-12(7-10)15-2/h3-8H,1-2H3,(H,15,17)
• InChIKey: GATBQGHBKHUFNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3532724
• LogD (pH = 7.4): 2.4147413
• Log P: 2.4155793
• 摩尔折射率: 98.4215 cm^3
• 极化性: 28.949635 Å^3
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.54
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 3