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

• ChemBase编号: 853578
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n1c(onc1CNC(=O)c1cnc(N(CC)C)cc1)C(C)C
• Canonical SMILES: CCN(c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C)C
• InChI: InChI=1S/C15H21N5O2/c1-5-20(4)13-7-6-11(8-16-13)14(21)17-9-12-18-15(10(2)3)22-19-12/h6-8,10H,5,9H2,1-4H3,(H,17,21)
• InChIKey: CGZJIKWEHHYJFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.200006
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2441642
• LogD (pH = 7.4): 2.3401706
• Log P: 2.3415504
• 摩尔折射率: 85.7484 cm^3
• 极化性: 30.961273 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -4.21
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4