N,N-dimethyl-5-(1-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-imidazol-2-yl)-1,3-thiazol-2-amine

• ChemBase编号: 604631
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: c1(c2n(C(c3nc(no3)c3cnccc3)C)ccn2)sc(nc1)N(C)C
• Canonical SMILES: CN(c1ncc(s1)c1nccn1C(c1onc(n1)c1cccnc1)C)C
• InChI: InChI=1S/C17H17N7OS/c1-11(16-21-14(22-25-16)12-5-4-6-18-9-12)24-8-7-19-15(24)13-10-20-17(26-13)23(2)3/h4-11H,1-3H3
• InChIKey: LAYGVKQCQHQXHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6483448
• LogD (pH = 7.4): 2.836378
• Log P: 2.8394628
• 摩尔折射率: 120.2093 cm^3
• 极化性: 37.72751 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.3
• LOG S: -2.99
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5