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

• ChemBase编号: 622504
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: n1c(onc1CNC(=O)c1cnc(NCCN2CCOCC2)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NCCN1CCOCC1)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H26N6O3/c1-13(2)18-22-16(23-27-18)12-21-17(25)14-3-4-15(20-11-14)19-5-6-24-7-9-26-10-8-24/h3-4,11,13H,5-10,12H2,1-2H3,(H,19,20)(H,21,25)
• InChIKey: ZRAIYAIAWQBTMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.21742
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.09868822
• LogD (pH = 7.4): 1.0131212
• Log P: 1.0542508
• 摩尔折射率: 103.8586 cm^3
• 极化性: 37.99856 Å^3
• 极化表面积: 105.41 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: 7
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.61
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 8