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

• ChemBase编号: 647299
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: n1c(onc1CNC(=O)c1cnc(N[C@@H](C(=O)N)C(C)C)cc1)C(C)C
• Canonical SMILES: CC(c1onc(n1)CNC(=O)c1ccc(nc1)N[C@@H](C(=O)N)C(C)C)C
• InChI: InChI=1S/C17H24N6O3/c1-9(2)14(15(18)24)21-12-6-5-11(7-19-12)16(25)20-8-13-22-17(10(3)4)26-23-13/h5-7,9-10,14H,8H2,1-4H3,(H2,18,24)(H,19,21)(H,20,25)/t14-/m1/s1
• InChIKey: IBZSTUFKGQLHNQ-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1R)-1-carbamoyl-2-methylpropyl]amino}-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-{[(1R)-1-carbamoyl-2-methylpropyl]amino}-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-{[(1R)-1-(aminocarbonyl)-2-methylpropyl]amino}-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.144206
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.3732874
• LogD (pH = 7.4): 1.4753684
• Log P: 1.4768469
• 摩尔折射率: 98.1613 cm^3
• 极化性: 35.899174 Å^3
• 极化表面积: 136.03 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: 3
• Log P: 1.54
• LOG S: -3.14
• 极化表面积: 136.03 Å^2
• 可自由旋转的化学键: 8