(2S)-2-(cyclohexylformamido)-3-methyl-N-(pyridin-4-yl)butanamide

• ChemBase编号: 5203
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: O=C(C1CCCCC1)N[C@@H](C(C)C)C(=O)Nc1ccncc1
• Canonical SMILES: CC([C@@H](C(=O)Nc1ccncc1)NC(=O)C1CCCCC1)C
• InChI: InChI=1S/C17H25N3O2/c1-12(2)15(17(22)19-14-8-10-18-11-9-14)20-16(21)13-6-4-3-5-7-13/h8-13,15H,3-7H2,1-2H3,(H,20,21)(H,18,19,22)/t15-/m0/s1
• InChIKey: VYLDPSVXLWTIAJ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(cyclohexylformamido)-3-methyl-N-(pyridin-4-yl)butanamide
• IUPAC传统名: (2S)-2-(cyclohexylformamido)-3-methyl-N-(pyridin-4-yl)butanamide
• 别名: N-[(1S)-2-methyl-1-(pyridin-4-ylcarbamoyl)propyl]cyclohexanecarboxamide

登记号

• PubChem SID: 160968633; 99444031
• PubChem CID: 25134246

理论计算性质

JChem

• Acid pKa: 12.364519
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1430647
• LogD (pH = 7.4): 2.4511883
• Log P: 2.4577622
• 摩尔折射率: 86.2593 cm^3
• 极化性: 33.205784 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.33
• LOG S: -3.17
• 溶解度: 2.07e-01 g/l

详细说明

DrugBank - DB07560

Drug information: experimental