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

• ChemBase编号: 529199
• 分子式: C14H17N7O
• 平均质量: 299.33108
• 单一同位素质量: 299.1494582
• SMILES: n1c(onc1C)c1cnc(N(Cc2n(cnn2)CC)C)cc1
• Canonical SMILES: CCn1cnnc1CN(c1ccc(cn1)c1onc(n1)C)C
• InChI: InChI=1S/C14H17N7O/c1-4-21-9-16-18-13(21)8-20(3)12-6-5-11(7-15-12)14-17-10(2)19-22-14/h5-7,9H,4,8H2,1-3H3
• InChIKey: UWDDTIKVQUNYIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0847143
• LogD (pH = 7.4): 1.1610498
• Log P: 1.1621195
• 摩尔折射率: 95.7412 cm^3
• 极化性: 30.564941 Å^3
• 极化表面积: 85.76 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: 7
• 质子供体: 0
• Log P: 0.15
• LOG S: -2.94
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4