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

• ChemBase编号: 364551
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1c(noc1c1cnc(NCCc2nc(cs2)CC)cc1)C1CC1
• Canonical SMILES: CCc1csc(n1)CCNc1ccc(cn1)c1onc(n1)C1CC1
• InChI: InChI=1S/C17H19N5OS/c1-2-13-10-24-15(20-13)7-8-18-14-6-5-12(9-19-14)17-21-16(22-23-17)11-3-4-11/h5-6,9-11H,2-4,7-8H2,1H3,(H,18,19)
• InChIKey: YQJBXILYWBIMIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.90148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4127061
• LogD (pH = 7.4): 3.5364428
• Log P: 3.5382776
• 摩尔折射率: 105.2155 cm^3
• 极化性: 35.265884 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -5.8
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6