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

• ChemBase编号: 5622
• 分子式: C20H18N4
• 平均质量: 314.38372
• 单一同位素质量: 314.1531466
• SMILES: Nc1ncccc1NCc1cccc(c1)c1ccc2cc[nH]c2c1
• Canonical SMILES: Nc1ncccc1NCc1cccc(c1)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C20H18N4/c21-20-18(5-2-9-23-20)24-13-14-3-1-4-16(11-14)17-7-6-15-8-10-22-19(15)12-17/h1-12,22,24H,13H2,(H2,21,23)
• InChIKey: LPQUIIHPUGDHJK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 99444464; 160969050
• PubChem CID: 11507920

理论计算性质

JChem

• Acid pKa: 16.29123
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2050843
• LogD (pH = 7.4): 3.2887836
• Log P: 3.4643435
• 摩尔折射率: 99.9441 cm^3
• 极化性: 39.462822 Å^3
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.93
• LOG S: -5.2
• 溶解度: 1.97e-03 g/l

详细说明

DrugBank - DB07993

Drug information: experimental