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

• ChemBase编号: 693393
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: n1c(onc1C)C(Nc1ncc(C(=O)NCc2nc(cs2)CC)cc1)C
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)NC(c1onc(n1)C)C
• InChI: InChI=1S/C17H20N6O2S/c1-4-13-9-26-15(22-13)8-19-16(24)12-5-6-14(18-7-12)20-10(2)17-21-11(3)23-25-17/h5-7,9-10H,4,8H2,1-3H3,(H,18,20)(H,19,24)
• InChIKey: SFFIRACBOIHDMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.302964
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.904854
• LogD (pH = 7.4): 2.0094204
• Log P: 2.0109394
• 摩尔折射率: 100.4239 cm^3
• 极化性: 36.461063 Å^3
• 极化表面积: 105.83 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: 6
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.96
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 7