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

• ChemBase编号: 763421
• 分子式: C15H21N5O4
• 平均质量: 335.35834
• 单一同位素质量: 335.15935418
• SMILES: n1c(onc1CNC(=O)c1cnc(NC(CO)CO)cc1)C(C)C
• Canonical SMILES: OCC(Nc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C)CO
• InChI: InChI=1S/C15H21N5O4/c1-9(2)15-19-13(20-24-15)6-17-14(23)10-3-4-12(16-5-10)18-11(7-21)8-22/h3-5,9,11,21-22H,6-8H2,1-2H3,(H,16,18)(H,17,23)
• InChIKey: BVBLDCQIULCHKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091599
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -0.09050976
• LogD (pH = 7.4): 0.021157883
• Log P: 0.022795271
• 摩尔折射率: 89.0198 cm^3
• 极化性: 32.29769 Å^3
• 极化表面积: 133.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 4
• Log P: 0.24
• LOG S: -3.16
• 极化表面积: 133.4 Å^2
• 可自由旋转的化学键: 8