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

• ChemBase编号: 717193
• 分子式: C16H23N5O4
• 平均质量: 349.38492
• 单一同位素质量: 349.17500424
• SMILES: n1c(onc1CNC(=O)c1cnc(N(CC(O)CO)C)cc1)C(C)C
• Canonical SMILES: OCC(CN(c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C)C)O
• InChI: InChI=1S/C16H23N5O4/c1-10(2)16-19-13(20-25-16)7-18-15(24)11-4-5-14(17-6-11)21(3)8-12(23)9-22/h4-6,10,12,22-23H,7-9H2,1-3H3,(H,18,24)
• InChIKey: OYKZUYIPKAGGLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.776122
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.5768942
• LogD (pH = 7.4): 0.6672966
• Log P: 0.66858673
• 摩尔折射率: 93.2546 cm^3
• 极化性: 34.121624 Å^3
• 极化表面积: 124.61 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: 3
• Log P: -0.01
• LOG S: -3.05
• 极化表面积: 124.61 Å^2
• 可自由旋转的化学键: 8