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

• ChemBase编号: 756649
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1c(onc1CNC(=O)c1cnc(NC(c2ncccc2)CC)cc1)C(C)C
• Canonical SMILES: CCC(c1ccccn1)Nc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C20H24N6O2/c1-4-15(16-7-5-6-10-21-16)24-17-9-8-14(11-22-17)19(27)23-12-18-25-20(13(2)3)28-26-18/h5-11,13,15H,4,12H2,1-3H3,(H,22,24)(H,23,27)
• InChIKey: YQOVWGXTZNYPLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.202766
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9020638
• LogD (pH = 7.4): 3.0132442
• Log P: 3.014864
• 摩尔折射率: 107.7164 cm^3
• 极化性: 39.633278 Å^3
• 极化表面积: 105.83 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: 2
• Log P: 2.27
• LOG S: -2.61
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 8