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

• ChemBase编号: 540844
• 分子式: C17H21N5OS
• 平均质量: 343.44654
• 单一同位素质量: 343.14668132
• SMILES: n1c(onc1C(C)C)c1cnc(NCCc2nc(c(s2)C)C)cc1
• Canonical SMILES: CC(c1noc(n1)c1ccc(nc1)NCCc1sc(c(n1)C)C)C
• InChI: InChI=1S/C17H21N5OS/c1-10(2)16-21-17(23-22-16)13-5-6-14(19-9-13)18-8-7-15-20-11(3)12(4)24-15/h5-6,9-10H,7-8H2,1-4H3,(H,18,19)
• InChIKey: FXLFGCNCWGSZPN-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-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyridin-2-amine
• IUPAC传统名: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyridin-2-amine
• 别名: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(3-isopropyl-1,2,4-oxadiazol-5-yl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 19.901869
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.901981
• LogD (pH = 7.4): 4.0312395
• Log P: 4.0331454
• 摩尔折射率: 107.4471 cm^3
• 极化性: 35.908264 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.96
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5