N-{5-[({1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)methyl]-1,3-thiazol-2-yl}pyridin-3-amine

• ChemBase编号: 585918
• 分子式: C20H20N6OS
• 平均质量: 392.4774
• 单一同位素质量: 392.14193029
• SMILES: n1c(onc1c1ccc(cc1)C)C(NCc1sc(nc1)Nc1cnccc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)C(NCc1cnc(s1)Nc1cccnc1)C
• InChI: InChI=1S/C20H20N6OS/c1-13-5-7-15(8-6-13)18-25-19(27-26-18)14(2)22-11-17-12-23-20(28-17)24-16-4-3-9-21-10-16/h3-10,12,14,22H,11H2,1-2H3,(H,23,24)
• InChIKey: WYVIDFWVHCIDKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[({1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)methyl]-1,3-thiazol-2-yl}pyridin-3-amine
• IUPAC传统名: N-{5-[({1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)methyl]-1,3-thiazol-2-yl}pyridin-3-amine
• 别名: N-{5-[({1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}amino)methyl]-1,3-thiazol-2-yl}pyridin-3-amine

理论计算性质

JChem

• Acid pKa: 11.651263
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.1882465
• LogD (pH = 7.4): 4.0745425
• Log P: 4.1007786
• 摩尔折射率: 119.603 cm^3
• 极化性: 41.724937 Å^3
• 极化表面积: 88.76 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: 2
• Log P: 2.59
• LOG S: -3.27
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 7