(2S)-2,6-diamino-N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)hexanamide

• ChemBase编号: 391739
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1c(oc2c1nccc2)c1cc(NC(=O)[C@@H](N)CCCCN)c(cc1)OC
• Canonical SMILES: NCCCC[C@@H](C(=O)Nc1cc(ccc1OC)c1nc2c(o1)cccn2)N
• InChI: InChI=1S/C19H23N5O3/c1-26-15-8-7-12(19-24-17-16(27-19)6-4-10-22-17)11-14(15)23-18(25)13(21)5-2-3-9-20/h4,6-8,10-11,13H,2-3,5,9,20-21H2,1H3,(H,23,25)/t13-/m0/s1
• InChIKey: JRNAQKAUSJYUTL-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2,6-diamino-N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)hexanamide
• IUPAC传统名: (2S)-2,6-diamino-N-(2-methoxy-5-{[1,3]oxazolo[4,5-b]pyridin-2-yl}phenyl)hexanamide
• 别名: (2S)-2,6-diamino-N-(2-methoxy-5-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)hexanamide

理论计算性质

JChem

• Acid pKa: 11.781652
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.5665064
• LogD (pH = 7.4): -2.4888582
• Log P: 0.91405284
• 摩尔折射率: 113.7326 cm^3
• 极化性: 40.361225 Å^3
• 极化表面积: 129.29 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: 3
• Log P: 0.18
• LOG S: -3.35
• 极化表面积: 129.29 Å^2
• 可自由旋转的化学键: 8