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

• ChemBase编号: 745490
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1c(onc1CNC(=O)c1cnc(NCc2sc(cc2)C)cc1)C(C)C
• Canonical SMILES: Cc1ccc(s1)CNc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H21N5O2S/c1-11(2)18-22-16(23-25-18)10-21-17(24)13-5-7-15(19-8-13)20-9-14-6-4-12(3)26-14/h4-8,11H,9-10H2,1-3H3,(H,19,20)(H,21,24)
• InChIKey: AMDLEAQAUZWCAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.209963
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.5373669
• LogD (pH = 7.4): 3.6545856
• Log P: 3.6563168
• 摩尔折射率: 103.3238 cm^3
• 极化性: 37.30005 Å^3
• 极化表面积: 92.94 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: 2
• Log P: 2.97
• LOG S: -5.9
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6