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

• ChemBase编号: 512135
• 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(Cc2ccncc2)C)cc1)C(C)C
• Canonical SMILES: CC(Nc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C)Cc1ccncc1
• InChI: InChI=1S/C20H24N6O2/c1-13(2)20-25-18(26-28-20)12-23-19(27)16-4-5-17(22-11-16)24-14(3)10-15-6-8-21-9-7-15/h4-9,11,13-14H,10,12H2,1-3H3,(H,22,24)(H,23,27)
• InChIKey: ZPFFTKIABLCGDV-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-4-yl)propan-2-yl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-{[1-(pyridin-4-yl)propan-2-yl]amino}pyridine-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[(1-methyl-2-pyridin-4-ylethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.213927
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1174843
• LogD (pH = 7.4): 2.515538
• Log P: 2.5228426
• 摩尔折射率: 108.3945 cm^3
• 极化性: 39.55953 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: 2.3
• LOG S: -2.64
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 8