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

• ChemBase编号: 519570
• 分子式: C19H25N7O2
• 平均质量: 383.4475
• 单一同位素质量: 383.20697308
• SMILES: n1c(onc1CNC(=O)c1cnc(NCc2n(ccn2)C(C)C)cc1)C(C)C
• Canonical SMILES: CC(c1onc(n1)CNC(=O)c1ccc(nc1)NCc1nccn1C(C)C)C
• InChI: InChI=1S/C19H25N7O2/c1-12(2)19-24-16(25-28-19)10-23-18(27)14-5-6-15(21-9-14)22-11-17-20-7-8-26(17)13(3)4/h5-9,12-13H,10-11H2,1-4H3,(H,21,22)(H,23,27)
• InChIKey: UUFTVFLGDFQFFL-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-(propan-2-yl)-1H-imidazol-2-yl]methyl}amino)pyridine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-{[(1-isopropylimidazol-2-yl)methyl]amino}pyridine-3-carboxamide
• 别名: 6-{[(1-isopropyl-1H-imidazol-2-yl)methyl]amino}-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.205399
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4202553
• LogD (pH = 7.4): 2.060219
• Log P: 2.0781407
• 摩尔折射率: 107.7235 cm^3
• 极化性: 39.13658 Å^3
• 极化表面积: 110.76 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: 1.58
• LOG S: -3.35
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 8