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

• ChemBase编号: 700449
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1c(onc1CNC(=O)c1cnc(c2cnc(cc2)OC)cc1)C(C)C
• Canonical SMILES: COc1ccc(cn1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H19N5O3/c1-11(2)18-22-15(23-26-18)10-21-17(24)13-4-6-14(19-9-13)12-5-7-16(25-3)20-8-12/h4-9,11H,10H2,1-3H3,(H,21,24)
• InChIKey: POCBXAWMOHTMPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.505634
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.402699
• LogD (pH = 7.4): 2.4035668
• Log P: 2.4035783
• 摩尔折射率: 95.6417 cm^3
• 极化性: 36.83972 Å^3
• 极化表面积: 103.03 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: 7
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.12
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 6