3-N-{[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)phenyl]methyl}pyridine-2,3-diamine

• ChemBase编号: 5623
• 分子式: C26H23N5O
• 平均质量: 421.49372
• 单一同位素质量: 421.19026038
• SMILES: Nc1ncccc1NCc1cc(ccc1OCc1ccccn1)c1ccc2cc[nH]c2c1
• Canonical SMILES: Nc1ncccc1NCc1cc(ccc1OCc1ccccn1)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C26H23N5O/c27-26-23(5-3-12-30-26)31-16-21-14-19(20-7-6-18-10-13-29-24(18)15-20)8-9-25(21)32-17-22-4-1-2-11-28-22/h1-15,29,31H,16-17H2,(H2,27,30)
• InChIKey: KMBPJSHPAXOXBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-N-{[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)phenyl]methyl}pyridine-2,3-diamine
• IUPAC传统名: 3-N-{[5-(1H-indol-6-yl)-2-(pyridin-2-ylmethoxy)phenyl]methyl}pyridine-2,3-diamine
• 别名: N~3~-[5-(1H-INDOL-6-YL)-2-(PYRIDIN-2-YLMETHOXY)BENZYL]PYRIDINE-2,3-DIAMINE

登记号

• PubChem SID: 160969051; 99444465
• PubChem CID: 11633167

理论计算性质

JChem

• Acid pKa: 16.29607
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.6339505
• LogD (pH = 7.4): 3.7241628
• Log P: 3.894945
• 摩尔折射率: 128.3408 cm^3
• 极化性: 50.606045 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.71
• LOG S: -5.69
• 溶解度: 8.65e-04 g/l

详细说明

DrugBank - DB07994

Drug information: experimental