5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(oxan-2-ylmethyl)pyridin-2-amine

• ChemBase编号: 528145
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: n1c(onc1C)c1cnc(NCC2OCCCC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)NCC1CCCCO1
• InChI: InChI=1S/C14H18N4O2/c1-10-17-14(20-18-10)11-5-6-13(15-8-11)16-9-12-4-2-3-7-19-12/h5-6,8,12H,2-4,7,9H2,1H3,(H,15,16)
• InChIKey: BSKYIHQHAVTHBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(oxan-2-ylmethyl)pyridin-2-amine
• IUPAC传统名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(oxan-2-ylmethyl)pyridin-2-amine
• 别名: 5-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(tetrahydro-2H-pyran-2-ylmethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.459238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9244926
• LogD (pH = 7.4): 2.0414307
• Log P: 2.043157
• 摩尔折射率: 87.6062 cm^3
• 极化性: 28.74773 Å^3
• 极化表面积: 73.07 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.77
• 极化表面积: 73.07 Å^2
• 可自由旋转的化学键: 4