3-N-{[3-(5-methoxypyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine

• ChemBase编号: 4954
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: COc1cncc(c1)c1cccc(CNc2cccnc2N)c1
• Canonical SMILES: COc1cncc(c1)c1cccc(c1)CNc1cccnc1N
• InChI: InChI=1S/C18H18N4O/c1-23-16-9-15(11-20-12-16)14-5-2-4-13(8-14)10-22-17-6-3-7-21-18(17)19/h2-9,11-12,22H,10H2,1H3,(H2,19,21)
• InChIKey: PGAWZMRRCVSRIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-N-{[3-(5-methoxypyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine
• IUPAC传统名: 3-N-{[3-(5-methoxypyridin-3-yl)phenyl]methyl}pyridine-2,3-diamine
• 别名: N~3~-[3-(5-METHOXYPYRIDIN-3-YL)BENZYL]PYRIDINE-2,3-DIAMINE

登记号

• PubChem SID: 99443774; 160968386
• PubChem CID: 11500493

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7002739
• LogD (pH = 7.4): 1.8142741
• Log P: 1.9902378
• 摩尔折射率: 93.1639 cm^3
• 极化性: 35.74417 Å^3
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.67
• LOG S: -4.1
• 溶解度: 2.46e-02 g/l

详细说明

DrugBank - DB07303

Drug information: experimental