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

• ChemBase编号: 556044
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1c(onc1CNC(=O)c1cnc(NCc2ncccc2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NCc1ccccn1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H20N6O2/c1-12(2)18-23-16(24-26-18)11-22-17(25)13-6-7-15(20-9-13)21-10-14-5-3-4-8-19-14/h3-9,12H,10-11H2,1-2H3,(H,20,21)(H,22,25)
• InChIKey: NTHVNDVQQGBFJG-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-[(pyridin-2-ylmethyl)amino]pyridine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[(pyridin-2-ylmethyl)amino]pyridine-3-carboxamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-[(pyridin-2-ylmethyl)amino]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.208483
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8760741
• LogD (pH = 7.4): 1.995407
• Log P: 1.9971592
• 摩尔折射率: 98.6985 cm^3
• 极化性: 35.96415 Å^3
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.39
• LOG S: -1.66
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 7