N-benzyl-1-ethyl-4-[(oxan-4-yl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

• ChemBase编号: 4563
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: O=C(NCc1ccccc1)c1cnc2n(CC)ncc2c1NC1CCOCC1
• Canonical SMILES: CCn1ncc2c1ncc(c2NC1CCOCC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-2-26-20-17(14-24-26)19(25-16-8-10-28-11-9-16)18(13-22-20)21(27)23-12-15-6-4-3-5-7-15/h3-7,13-14,16H,2,8-12H2,1H3,(H,22,25)(H,23,27)
• InChIKey: QZGJNFBMYYEFGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-ethyl-4-[(oxan-4-yl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
• IUPAC传统名: N-benzyl-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
• 别名: 1-ethyl-N-(phenylmethyl)-4-(tetrahydro-2H-pyran-4-ylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

登记号

• PubChem SID: 160967995; 99443380
• PubChem CID: 9821178

理论计算性质

JChem

• Acid pKa: 14.781194
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6634032
• LogD (pH = 7.4): 1.8070751
• Log P: 1.809335
• 摩尔折射率: 121.0904 cm^3
• 极化性: 41.262684 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.61
• LOG S: -3.9
• 溶解度: 4.73e-02 g/l

详细说明

DrugBank - DB06909

Drug information: experimental