6-{[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]amino}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 371029
• 分子式: C16H20N8O2S
• 平均质量: 388.4474
• 单一同位素质量: 388.14299292
• SMILES: s1c(nnc1N)C(Nc1ncc(C(=O)NCc2nc(on2)C(C)C)cc1)C
• Canonical SMILES: Nc1nnc(s1)C(Nc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C16H20N8O2S/c1-8(2)14-21-12(24-26-14)7-19-13(25)10-4-5-11(18-6-10)20-9(3)15-22-23-16(17)27-15/h4-6,8-9H,7H2,1-3H3,(H2,17,23)(H,18,20)(H,19,25)
• InChIKey: JJLDZEPVZMHSEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]amino}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-{[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]amino}-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-{[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]amino}-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.858711
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 1.0900805
• LogD (pH = 7.4): 1.1972382
• Log P: 1.1988006
• 摩尔折射率: 104.7034 cm^3
• 极化性: 36.886265 Å^3
• 极化表面积: 144.74 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: 7
• 质子供体: 3
• Log P: 1.02
• LOG S: -2.9
• 极化表面积: 144.74 Å^2
• 可自由旋转的化学键: 7