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

• ChemBase编号: 617447
• 分子式: C15H21N5O3
• 平均质量: 319.35894
• 单一同位素质量: 319.16443956
• SMILES: n1c(onc1CNC(=O)c1cnc(NCCCO)cc1)C(C)C
• Canonical SMILES: OCCCNc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C15H21N5O3/c1-10(2)15-19-13(20-23-15)9-18-14(22)11-4-5-12(17-8-11)16-6-3-7-21/h4-5,8,10,21H,3,6-7,9H2,1-2H3,(H,16,17)(H,18,22)
• InChIKey: YIWARNNIXWTXNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.211331
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.59459615
• LogD (pH = 7.4): 0.725124
• Log P: 0.7270853
• 摩尔折射率: 87.9227 cm^3
• 极化性: 31.624529 Å^3
• 极化表面积: 113.17 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: 6
• 质子供体: 3
• Log P: 0.32
• LOG S: -3.11
• 极化表面积: 113.17 Å^2
• 可自由旋转的化学键: 8