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

• ChemBase编号: 314569
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: n1c(onc1C)c1cnc(N(Cc2cn(nc2)C)C)cc1
• Canonical SMILES: Cn1ncc(c1)CN(c1ccc(cn1)c1onc(n1)C)C
• InChI: InChI=1S/C14H16N6O/c1-10-17-14(21-18-10)12-4-5-13(15-7-12)19(2)8-11-6-16-20(3)9-11/h4-7,9H,8H2,1-3H3
• InChIKey: WLSGJCLHZWDVHV-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-[(1-methyl-1H-pyrazol-4-yl)methyl]pyridin-2-amine
• IUPAC传统名: N-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]pyridin-2-amine
• 别名: N-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-pyridinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9383541
• LogD (pH = 7.4): 2.0194163
• Log P: 2.020559
• 摩尔折射率: 102.5013 cm^3
• 极化性: 29.577057 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 1.11
• LOG S: -3.3
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4