3-N-{[3-(pyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine

• ChemBase编号: 4935
• 分子式: C17H16N4
• 平均质量: 276.33574
• 单一同位素质量: 276.13749653
• SMILES: Nc1ncccc1NCc1cccc(c1)c1cccnc1
• Canonical SMILES: Nc1ncccc1NCc1cccc(c1)c1cccnc1
• InChI: InChI=1S/C17H16N4/c18-17-16(7-3-9-20-17)21-11-13-4-1-5-14(10-13)15-6-2-8-19-12-15/h1-10,12,21H,11H2,(H2,18,20)
• InChIKey: NQSBHBFOOVYRNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-N-{[3-(pyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine
• IUPAC传统名: 3-N-{[3-(pyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine
• 别名: N~3~-(3-PYRIDIN-3-YLBENZYL)PYRIDINE-2,3-DIAMINE

登记号

• PubChem SID: 99443755; 160968367
• PubChem CID: 11701820

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8289166
• LogD (pH = 7.4): 1.9715298
• Log P: 2.1479092
• 摩尔折射率: 86.7007 cm^3
• 极化性: 33.26209 Å^3
• 极化表面积: 63.83 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: 2.88
• LOG S: -3.99
• 溶解度: 2.80e-02 g/l

详细说明

DrugBank - DB07284

Drug information: experimental