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

• ChemBase编号: 559581
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: n1c(onc1COC)c1cnc(NCc2nc(c(s2)C)C)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C15H17N5O2S/c1-9-10(2)23-14(18-9)7-17-12-5-4-11(6-16-12)15-19-13(8-21-3)20-22-15/h4-6H,7-8H2,1-3H3,(H,16,17)
• InChIKey: CKDHXWPLLZSQMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.7484
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3188465
• LogD (pH = 7.4): 2.4256103
• Log P: 2.4271638
• 摩尔折射率: 99.9997 cm^3
• 极化性: 33.115524 Å^3
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.27
• LOG S: -4.44
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5