[(2S)-4-{5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl}morpholin-2-yl]methanamine

• ChemBase编号: 6376
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1ccccc1c1cnc2[nH]ncc2c1N1C[C@@H](OCC1)CN
• Canonical SMILES: NC[C@@H]1OCCN(C1)c1c(cnc2c1cn[nH]2)c1ccccc1
• InChI: InChI=1S/C17H19N5O/c18-8-13-11-22(6-7-23-13)16-14(12-4-2-1-3-5-12)9-19-17-15(16)10-20-21-17/h1-5,9-10,13H,6-8,11,18H2,(H,19,20,21)/t13-/m0/s1
• InChIKey: YBRZCAKSBYWZTC-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: [(2S)-4-{5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl}morpholin-2-yl]methanamine
• IUPAC传统名: [(2S)-4-{5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl}morpholin-2-yl]methanamine
• 别名: 1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine

登记号

• PubChem SID: 162103449
• PubChem CID: 44129608

理论计算性质

JChem

• Acid pKa: 10.3501425
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1138527
• LogD (pH = 7.4): -0.6209283
• Log P: 0.8402955
• 摩尔折射率: 90.1281 cm^3
• 极化性: 35.882793 Å^3
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.37
• LOG S: -2.73
• 溶解度: 5.81e-01 g/l

详细说明

DrugBank - DB08774

Drug information: experimental