N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine

• ChemBase编号: 856397
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: n1c(onc1COC)c1cnc(NCCc2nc(c(s2)C)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H19N5O2S/c1-10-11(2)24-15(19-10)6-7-17-13-5-4-12(8-18-13)16-20-14(9-22-3)21-23-16/h4-5,8H,6-7,9H2,1-3H3,(H,17,18)
• InChIKey: HDUFUWXFNGFQOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.883383
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4872932
• LogD (pH = 7.4): 2.6160467
• Log P: 2.6179442
• 摩尔折射率: 104.6991 cm^3
• 极化性: 34.86907 Å^3
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.92
• LOG S: -4.8
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6