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

• ChemBase编号: 460896
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1c(onc1CNC(=O)c1cnc(N[C@@H]2C(=O)NCCCC2)cc1)C(C)C
• Canonical SMILES: O=C1NCCCC[C@@H]1Nc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H24N6O3/c1-11(2)18-23-15(24-27-18)10-21-16(25)12-6-7-14(20-9-12)22-13-5-3-4-8-19-17(13)26/h6-7,9,11,13H,3-5,8,10H2,1-2H3,(H,19,26)(H,20,22)(H,21,25)/t13-/m0/s1
• InChIKey: DAZYXYOINITMHZ-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.516794
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.1798348
• LogD (pH = 7.4): 1.2823666
• Log P: 1.2838528
• 摩尔折射率: 101.4558 cm^3
• 极化性: 37.015465 Å^3
• 极化表面积: 122.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.13
• LOG S: -3.34
• 极化表面积: 122.04 Å^2
• 可自由旋转的化学键: 6