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

• ChemBase编号: 668759
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(nc(sc1C)C)C(Nc1ncc(c2nc(no2)CCOC)cc1)C
• Canonical SMILES: COCCc1noc(n1)c1ccc(nc1)NC(c1nc(sc1C)C)C
• InChI: InChI=1S/C17H21N5O2S/c1-10(16-11(2)25-12(3)20-16)19-14-6-5-13(9-18-14)17-21-15(22-24-17)7-8-23-4/h5-6,9-10H,7-8H2,1-4H3,(H,18,19)
• InChIKey: XICJLJOFSGUSJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.694654
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0352983
• LogD (pH = 7.4): 3.1409144
• Log P: 3.14244
• 摩尔折射率: 109.193 cm^3
• 极化性: 36.705128 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: 2.9
• LOG S: -4.3
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 7